Nonequilibrium electron transport through quantum dots in the Kondo regime

DEFF Research Database (Denmark)

Wölfle, Peter; Paaske, Jens; Rosch, Achim

2005-01-01

Electron transport at large bias voltage through quantum dots in the Kondo regime is described within the perturbative renormalization group extended to nonequilibrium. The conductance, local magnetization, dynamical spin susceptibility and local spectral function are calculated. We show how...

Quantum spin transport in semiconductor nanostructures

Energy Technology Data Exchange (ETDEWEB)

Schindler, Christoph

2012-05-15

In this work, we study and quantitatively predict the quantum spin Hall effect, the spin-orbit interaction induced intrinsic spin-Hall effect, spin-orbit induced magnetizations, and spin-polarized electric currents in nanostructured two-dimensional electron or hole gases with and without the presence of magnetic fields. We propose concrete device geometries for the generation, detection, and manipulation of spin polarization and spin-polarized currents. To this end a novel multi-band quantum transport theory, that we termed the multi-scattering Buettiker probe model, is developed. The method treats quantum interference and coherence in open quantum devices on the same footing as incoherent scattering and incorporates inhomogeneous magnetic fields in a gauge-invariant and nonperturbative manner. The spin-orbit interaction parameters that control effects such as band energy spin splittings, g-factors, and spin relaxations are calculated microscopically in terms of an atomistic relativistic tight-binding model. We calculate the transverse electron focusing in external magnetic and electric fields. We have performed detailed studies of the intrinsic spin-Hall effect and its inverse effect in various material systems and geometries. We find a geometry dependent threshold value for the spin-orbit interaction for the inverse intrinsic spin-Hall effect that cannot be met by n-type GaAs structures. We propose geometries that spin polarize electric current in zero magnetic field and analyze the out-of-plane spin polarization by all electrical means. We predict unexpectedly large spin-orbit induced spin-polarization effects in zero magnetic fields that are caused by resonant enhancements of the spin-orbit interaction in specially band engineered and geometrically designed p-type nanostructures. We propose a concrete realization of a spin transistor in HgTe quantum wells, that employs the helical edge channel in the quantum spin Hall effect.

Quantum spin transport in semiconductor nanostructures

International Nuclear Information System (INIS)

Schindler, Christoph

2012-01-01

In this work, we study and quantitatively predict the quantum spin Hall effect, the spin-orbit interaction induced intrinsic spin-Hall effect, spin-orbit induced magnetizations, and spin-polarized electric currents in nanostructured two-dimensional electron or hole gases with and without the presence of magnetic fields. We propose concrete device geometries for the generation, detection, and manipulation of spin polarization and spin-polarized currents. To this end a novel multi-band quantum transport theory, that we termed the multi-scattering Buettiker probe model, is developed. The method treats quantum interference and coherence in open quantum devices on the same footing as incoherent scattering and incorporates inhomogeneous magnetic fields in a gauge-invariant and nonperturbative manner. The spin-orbit interaction parameters that control effects such as band energy spin splittings, g-factors, and spin relaxations are calculated microscopically in terms of an atomistic relativistic tight-binding model. We calculate the transverse electron focusing in external magnetic and electric fields. We have performed detailed studies of the intrinsic spin-Hall effect and its inverse effect in various material systems and geometries. We find a geometry dependent threshold value for the spin-orbit interaction for the inverse intrinsic spin-Hall effect that cannot be met by n-type GaAs structures. We propose geometries that spin polarize electric current in zero magnetic field and analyze the out-of-plane spin polarization by all electrical means. We predict unexpectedly large spin-orbit induced spin-polarization effects in zero magnetic fields that are caused by resonant enhancements of the spin-orbit interaction in specially band engineered and geometrically designed p-type nanostructures. We propose a concrete realization of a spin transistor in HgTe quantum wells, that employs the helical edge channel in the quantum spin Hall effect.

Quantum-confined nanowires as vehicles for enhanced electrical transport

International Nuclear Information System (INIS)

Mohammad, S Noor

2012-01-01

Electrical transport in semiconductor nanowires taking quantum confinement and dielectric confinement into account has been studied. A distinctly new route has been employed for the study. The fundamental science underlying the model is based on a relationship between the quantum confinement and the structural disorder of the nanowire surface. The role of surface energy and thermodynamic imbalance in nanowire structural disorder has been described. A model for the diameter dependence of energy bandgap of nanowires has been developed. Ionized impurity scattering, dislocation scattering and acoustic phonon scattering have been taken into account to study carrier mobility. A series of calculations on silicon nanowires show that carrier mobility in nanowires can be greatly enhanced by quantum confinement and dielectric confinement. The electron mobility can, for example, be a factor of 2–10 higher at room temperature than the mobility in a free-standing silicon nanowire. The calculated results agree well with almost all experimental and theoretical results available in the literature. They successfully explain experimental observations not understood before. The model is general and applicable to nanowires from all possible semiconductors. It is perhaps the first physical model highlighting the impact of both quantum confinement and dielectric confinement on carrier transport. It underscores the basic causes of thin, lowly doped nanowires in the temperature range 200 K ≤ T ≤ 500 K yielding very high carrier mobility. It suggests that the scattering by dislocations (stacking faults) can be very detrimental for carrier mobility. (paper)

Ballistic transport and quantum interference in InSb nanowire devices

International Nuclear Information System (INIS)

Li Sen; Huang Guang-Yao; Guo Jing-Kun; Kang Ning; Xu Hong-Qi; Caroff, Philippe

2017-01-01

An experimental realization of a ballistic superconductor proximitized semiconductor nanowire device is a necessary step towards engineering topological quantum electronics. Here, we report on ballistic transport in InSb nanowires grown by molecular-beam epitaxy contacted by superconductor electrodes. At an elevated temperature, clear conductance plateaus are observed at zero magnetic field and in agreement with calculations based on the Landauer formula. At lower temperature, we have observed characteristic Fabry–Pérot patterns which confirm the ballistic nature of charge transport. Furthermore, the magnetoconductance measurements in the ballistic regime reveal a periodic variation related to the Fabry–Pérot oscillations. The result can be reasonably explained by taking into account the impact of magnetic field on the phase of ballistic electron’s wave function, which is further verified by our simulation. Our results pave the way for better understanding of the quantum interference effects on the transport properties of InSb nanowires in the ballistic regime as well as developing of novel device for topological quantum computations. (paper)

Opto-electronic and quantum transport properties of semiconductor nanostructures

Energy Technology Data Exchange (ETDEWEB)

Sabathil, M.

2005-01-01

In this work a novel and efficient method for the calculation of the ballistic transport properties of open semiconductor nanostructures connected to external reservoirs is presented. It is based on the Green's function formalism and reduces the effort to obtain the transmission and the carrier density to a single solution of a hermitian eigenvalue problem with dimensions proportional to the size of the decoupled device and the multiple inversion of a small matrix with dimensions proportional to the size of the contacts to the leads. Using this method, the 4-band GaAs hole transport through a 2-dimensional three-terminal T-junction device, and the resonant tunneling current through a 3-dimensional InAs quantum dot molecule embedded into an InP heterostructure have been calculated. The further extension of the method into a charge self-consistent scheme enables the efficient prediction of the IV-characteristics of highly doped nanoscale field effect transistors in the ballistic regime, including the influence of quasi bound states and the exchange-correlation interaction. Buettiker probes are used to emulate the effect of inelastic scattering on the current for simple 1D devices, systematically analyzing the dependence of the density of states and the resulting self-consistent potential on the scattering strength. The second major topic of this work is the modeling of the optical response of quantum confined neutral and charged excitons in single and coupled self-assembled InGaAs quantum dots. For this purpose the existing device simulator nextnano{sup 3} has been extended to incorporate particle-particle interactions within the means of density functional theory in local density approximation. In this way the exciton transition energies for neutral and charged excitons as a function of an externally applied electric field have been calculated, revealing a systematic reduction of the intrinsic dipole with the addition of extra holes to the exciton, a finding

Numerical calculations in quantum field theories

International Nuclear Information System (INIS)

Rebbi, C.

1984-01-01

Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references

Quantum transport in coupled resonators enclosed synthetic magnetic flux

International Nuclear Information System (INIS)

Jin, L.

2016-01-01

Quantum transport properties are instrumental to understanding quantum coherent transport processes. Potential applications of quantum transport are widespread, in areas ranging from quantum information science to quantum engineering, and not restricted to quantum state transfer, control and manipulation. Here, we study light transport in a ring array of coupled resonators enclosed synthetic magnetic flux. The ring configuration, with an arbitrary number of resonators embedded, forms a two-arm Aharonov–Bohm interferometer. The influence of magnetic flux on light transport is investigated. Tuning the magnetic flux can lead to resonant transmission, while half-integer magnetic flux quantum leads to completely destructive interference and transmission zeros in an interferometer with two equal arms. -- Highlights: •The light transport is investigated through ring array of coupled resonators enclosed synthetic magnetic field. •Aharonov–Bohm ring interferometer of arbitrary configuration is investigated. •The half-integer magnetic flux quantum leads to destructive interference and transmission zeros for two-arm at equal length. •Complete transmission is available via tuning synthetic magnetic flux.

High-electric-field quantum transport theory for semiconductor superlattices

International Nuclear Information System (INIS)

Nguyen Hong Shon; Nazareno, H.N.

1995-12-01

Based on the Baym-Kadanoff-Keldysh nonequilibrium Green's functions technique, a quantum transport theory for semiconductor superlattices under high-electric field is developed. This theory is capable of considering collisional broadening, intra-collisional field effects and band transport and hopping regimes simultaneously. Numerical calculations for narrow-miniband superlattices in high electric field, when the hopping regime dominates are in reasonable agreement with experimental results and show a significant deviation from the Boltzmann theory. A semiphenomenological formula for current density in hopping regime is proposed. (author). 60 refs, 4 figs

Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations

Energy Technology Data Exchange (ETDEWEB)

Ratcliff, Laura E. [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemon IL USA; Mohr, Stephan [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Huhs, Georg [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Deutsch, Thierry [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France; Masella, Michel [Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, Gif-sur-Yvette Cedex France; Genovese, Luigi [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France

2016-11-07

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.

Quantum Transport Through Tunable Molecular Diodes

KAUST Repository

Obodo, Tobechukwu Joshua

2017-07-31

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green\\'s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

Delayed feedback control in quantum transport.

Science.gov (United States)

Emary, Clive

2013-09-28

Feedback control in quantum transport has been predicted to give rise to several interesting effects, among them quantum state stabilization and the realization of a mesoscopic Maxwell's daemon. These results were derived under the assumption that control operations on the system are affected instantaneously after the measurement of electronic jumps through it. In this contribution, I describe how to include a delay between detection and control operation in the master equation theory of feedback-controlled quantum transport. I investigate the consequences of delay for the state stabilization and Maxwell's daemon schemes. Furthermore, I describe how delay can be used as a tool to probe coherent oscillations of electrons within a transport system and how this formalism can be used to model finite detector bandwidth.

Calculating the C operator in PT-symmetric quantum mechanics

International Nuclear Information System (INIS)

Bender, C.M.

2004-01-01

It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT-symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition it is cumbersome to calculate C in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This new method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method can be used to calculate the C operator in quantum field theory. The C operator is a new time-independent observable in PT-symmetric quantum field theory. (author)

On the resolvents methods in quantum perturbation calculations

International Nuclear Information System (INIS)

Burzynski, A.

1979-01-01

This paper gives a systematic review of resolvent methods in quantum perturbation calculations. The case of discrete spectrum of hamiltonian is considered specially (in the literature this is the fewest considered case). The topics of calculations of quantum transitions by using of the resolvent formalism, quantum transitions between states from particular subspaces, the shifts of energy levels, are shown. The main ideas of stationary perturbation theory developed by Lippmann and Schwinger are considered too. (author)

Currents and fluctuations of quantum heat transport in harmonic chains

International Nuclear Information System (INIS)

Motz, T; Ankerhold, J; Stockburger, J T

2017-01-01

Heat transport in open quantum systems is particularly susceptible to the modeling of system–reservoir interactions. It thus requires us to consistently treat the coupling between a quantum system and its environment. While perturbative approaches are successfully used in fields like quantum optics and quantum information, they reveal deficiencies—typically in the context of thermodynamics, when it is essential to respect additional criteria such as fluctuation-dissipation theorems. We use a non-perturbative approach for quantum dissipative dynamics based on a stochastic Liouville–von Neumann equation to provide a very general and extremely efficient formalism for heat currents and their correlations in open harmonic chains. Specific results are derived not only for first- but also for second-order moments, which requires us to account for both real and imaginary parts of bath–bath correlation functions. Spatiotemporal patterns are compared with weak coupling calculations. The regime of stronger system–reservoir couplings gives rise to an intimate interplay between reservoir fluctuations and heat transfer far from equilibrium. (paper)

Thermoelectric transport through quantum dots

Energy Technology Data Exchange (ETDEWEB)

Merker, Lukas Heinrich

2016-06-30

In this thesis the thermoelectric properties (electrical conductance, Seebeck coefficient and thermal conductance)of quantum dots described by the Anderson impurity model have been investigated by using the numerical renormalization group (NRG) method. In order to make accurate calculations for thermoelectric properties of quantum impurity systems, a number of recent developments and refinements of the NRG have been implemented. These include the z-averaging and Campo discretization scheme, which enable the evaluation of physical quantities on an arbitrary temperature grid and at large discretization parameter Λ and the full density matrix (FDM) approach, which allows a more accurate calculation of spectral functions and transport coefficients. The implementation of the z-averaging and Campo discretization scheme has been tested within a new method for specific heats of quantum impurities. The accuracy of this new method was established by comparison with the numerical solution of the Bethe-ansatz equations for the Anderson model. The FDM approach was implemented and tested within a new approach to the calculation of impurity contributions to the uniform susceptibilities. Within this method a non-negligible contribution from the ''environmental'' degrees of freedom needs to be taken into account to recover the correct susceptibility, as shown by comparison with the Bethe-ansatz approach. An accurate method to calculate the conductance of a quantum dot is implemented, enabling the extraction of the Fermi liquid scaling coefficients c{sub T} and c{sub B} to high accuracy, being able to verify the results of the renormalized super perturbation theory approach (within its regime of validity). The method was generalized to higher order moments of the local level spectral function. This, as well as reduction of the SU(2) code to the U(1) symmetry, enabled the investigation of the effect of a magnetic field on the thermoelectric properties of quantum

On calculating phase shifts and performing fits to scattering cross sections or transport properties

International Nuclear Information System (INIS)

Hepburn, J.W.; Roy, R.J. Le

1978-01-01

Improved methods of calculating quantum mechanical phase shifts and for performing least-squares fits to scattering cross sections or transport properties, are described. Their use in a five-parameter fit to experimental differential cross sections reduces the computer time by a factor of 4-7. (Auth.)

Quantum transport in complex system

International Nuclear Information System (INIS)

Kusnezov, D.; Bulgac, A.; DoDang, G.

1998-01-01

We derive the influence function and the effective dynamics of a quantum systems coupled to a chaotic environment, using very general parametric and banded random matrices to describe the quantum properties of a chaotic bath. We find that only in certain limits the thermalization can result from the environment. We study the general transport problems including escape, fusion and tunneling (fission). (author)

Role of inter-tube coupling and quantum interference on electrical transport in carbon nanotube junctions

Science.gov (United States)

Tripathy, Srijeet; Bhattacharyya, Tarun Kanti

2016-09-01

Due to excellent transport properties, Carbon nanotubes (CNTs) show a lot of promise in sensor and interconnect technology. However, recent studies indicate that the conductance in CNT/CNT junctions are strongly affected by the morphology and orientation between the tubes. For proper utilization of such junctions in the development of CNT based technology, it is essential to study the electronic properties of such junctions. This work presents a theoretical study of the electrical transport properties of metallic Carbon nanotube homo-junctions. The study focuses on discerning the role of inter-tube interactions, quantum interference and scattering on the transport properties on junctions between identical tubes. The electronic structure and transport calculations are conducted with an Extended Hückel Theory-Non Equilibrium Green's Function based model. The calculations indicate conductance to be varying with a changing crossing angle, with maximum conductance corresponding to lattice registry, i.e. parallel configuration between the two tubes. Further calculations for such parallel configurations indicate onset of short and long range oscillations in conductance with respect to changing overlap length. These oscillations are attributed to inter-tube coupling effects owing to changing π orbital overlap, carrier scattering and quantum interference of the incident, transmitted and reflected waves at the inter-tube junction.

Optical control of spin-dependent thermal transport in a quantum ring

Science.gov (United States)

Abdullah, Nzar Rauf

2018-05-01

We report on calculation of spin-dependent thermal transport through a quantum ring with the Rashba spin-orbit interaction. The quantum ring is connected to two electron reservoirs with different temperatures. Tuning the Rashba coupling constant, degenerate energy states are formed leading to a suppression of the heat and thermoelectric currents. In addition, the quantum ring is coupled to a photon cavity with a single photon mode and linearly polarized photon field. In a resonance regime, when the photon energy is approximately equal to the energy spacing between two lowest degenerate states of the ring, the polarized photon field can significantly control the heat and thermoelectric currents in the system. The roles of the number of photon initially in the cavity, and electron-photon coupling strength on spin-dependent heat and thermoelectric currents are presented.

Quantum logic gates based on coherent electron transport in quantum wires.

Science.gov (United States)

Bertoni, A; Bordone, P; Brunetti, R; Jacoboni, C; Reggiani, S

2000-06-19

It is shown that the universal set of quantum logic gates can be realized using solid-state quantum bits based on coherent electron transport in quantum wires. The elementary quantum bits are realized with a proper design of two quantum wires coupled through a potential barrier. Numerical simulations show that (a) a proper design of the coupling barrier allows one to realize any one-qbit rotation and (b) Coulomb interaction between two qbits of this kind allows the implementation of the CNOT gate. These systems are based on a mature technology and seem to be integrable with conventional electronics.

Trapped-ion quantum simulation of excitation transport: Disordered, noisy, and long-range connected quantum networks

Science.gov (United States)

Trautmann, N.; Hauke, P.

2018-02-01

The transport of excitations governs fundamental properties of matter. Particularly rich physics emerges in the interplay between disorder and environmental noise, even in small systems such as photosynthetic biomolecules. Counterintuitively, noise can enhance coherent quantum transport, which has been proposed as a mechanism behind the high transport efficiencies observed in photosynthetic complexes. This effect has been called "environment-assisted quantum transport". Here, we propose a quantum simulation of the excitation transport in an open quantum network, taking advantage of the high controllability of current trapped-ion experiments. Our scheme allows for the controlled study of various different aspects of the excitation transfer, ranging from the influence of static disorder and interaction range, over the effect of Markovian and non-Markovian dephasing, to the impact of a continuous insertion of excitations. Our paper discusses experimental error sources and realistic parameters, showing that it can be implemented in state-of-the-art ion-chain experiments.

Non-Markovian dynamics of quantum systems: formalism, transport coefficients

International Nuclear Information System (INIS)

Kanokov, Z.; Palchikov, Yu.V.; Antonenko, N.V.; Adamian, G.G.; Kanokov, Z.; Adamian, G.G.; Scheid, W.

2004-01-01

Full text: The generalized Linbland equations with non-stationary transport coefficients are derived from the Langevin equations for the case of nonlinear non-Markovian noise [1]. The equations of motion for the collective coordinates are consistent with the generalized quantum fluctuation dissipation relations. The microscopic justification of the Linbland axiomatic approach is performed. Explicit expressions for the time-dependent transport coefficients are presented for the case of FC- and RWA-oscillators and a general linear coupling in coordinate and in momentum between the collective subsystem and heat bath. The explicit equations for the correlation functions show that the Onsanger's regression hypothesis does not hold exactly for the non-Markovian equations of motion. However, under some conditions the regression of fluctuations goes to zero in the same manner as the average values. In the low and high temperature regimes we found that the dissipation leads to long-time tails in correlation functions in the RWA-oscillator. In the case of the FC-oscillator a non-exponential power-like decay of the correlation function in coordinate is only obtained only at the low temperature limit. The calculated results depend rather weakly on the memory time in many applications. The found transient times for diffusion coefficients D pp (t), D qp (t) and D qq (t) are quite short. The value of classical diffusion coefficients in momentum underestimates the asymptotic value of quantum one D pp (t), but the asymptotic values of classical σ qq c and quantum σ qq second moments are close due to the negativity of quantum mixed diffusion coefficient D qp (t)

Temperature dependent transport of two dimensional electrons in the integral quantum Hall regime

International Nuclear Information System (INIS)

Wi, H.P.

1986-01-01

This thesis is concerned with the temperature dependent electronic transport properties of a two dimensional electron gas subject to background potential fluctuations and a perpendicular magnetic field. The author carried out an extensive temperature dependent study of the transport coefficients, in the region of an integral quantum plateau, in an In/sub x/Ga/sub 1-x/As/InP heterostructure for 4.2K 10 cm -2 meV -1 ) even at the middle between two Landau levels, which is unexpected from model calculations based on short ranged randomness. In addition, the different T dependent behavior of rho/sub xx/ between the states in the tails and those near the center of a Landau level, indicates the existence of different electron states in a Landau level. Additionally, the author reports T-dependent transport measurements in the transition region between two quantum plateaus in several different materials

Continuum variational and diffusion quantum Monte Carlo calculations

International Nuclear Information System (INIS)

Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P

2010-01-01

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)

Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics

Science.gov (United States)

Nandi, Rana; Schramm, Stefan

2018-01-01

We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.

Electronic transport through a quantum dot chain with strong dot-lead coupling

International Nuclear Information System (INIS)

Liu, Yu; Zheng, Yisong; Gong, Weijiang; Gao, Wenzhu; Lue, Tianquan

2007-01-01

By means of the non-equilibrium Green function technique, the electronic transport through an N-quantum-dot chain is theoretically studied. By calculating the linear conductance spectrum and the local density of states in quantum dots, we find the resonant peaks in the spectra coincides with the eigen-energies of the N-quantum-dot chain when the dot-lead coupling is relatively weak. With the increase of the dot-lead coupling, such a correspondence becomes inaccurate. When the dot-lead coupling exceeds twice the interdot coupling, such a mapping collapses completely. The linear conductance turn to reflect the eigen-energies of the (N-2)- or (N-1)-quantum dot chain instead. The two peripheral quantum dots do not manifest themselves in the linear conductance spectrum. More interestingly, with the further increase of the dot-lead coupling, the system behaves just like an (N-2)- or (N-1)-quantum dot chain in weak dot-lead coupling limit, since the resonant peaks becomes narrower with the increase of dot-lead coupling

Coherent transport through interacting quantum dots

Energy Technology Data Exchange (ETDEWEB)

Hiltscher, Bastian

2012-10-05

The present thesis is composed of four different works. All deal with coherent transport through interacting quantum dots, which are tunnel-coupled to external leads. There a two main motivations for the use of quantum dots. First, they are an ideal device to study the influence of strong Coulomb repulsion, and second, their discrete energy levels can easily be tuned by external gate electrodes to create different transport regimes. The expression of coherence includes a very wide range of physical correlations and, therefore, the four works are basically independent of each other. Before motivating and introducing the different works in more detail, we remark that in all works a diagrammatic real-time perturbation theory is used. The fermionic degrees of freedom of the leads are traced out and the elements of the resulting reduced density matrix can be treated explicitly by means of a generalized master equation. How this equation is solved, depends on the details of the problem under consideration. In the first of the four works adiabatic pumping through an Aharonov-Bohm interferometer with a quantum dot embedded in each of the two arms is studied. In adiabatic pumping transport is generated by varying two system parameters periodically in time. We consider the two dot levels to be these two pumping parameters. Since they are located in different arms of the interferometer, pumping is a quantum mechanical effect purely relying on coherent superpositions of the dot states. It is very challenging to identify a quantum pumping mechanism in experiments, because a capacitive coupling of the gate electrodes to the leads may yield an undesired AC bias voltage, which is rectified by a time dependent conductance. Therefore, distinguishing features of these two transport mechanisms are required. We find that the dependence on the magnetic field is the key feature. While the pumped charge is an odd function of the magnetic flux, the rectified current is even, at least in

Coherent transport through interacting quantum dots

International Nuclear Information System (INIS)

Hiltscher, Bastian

2012-01-01

The present thesis is composed of four different works. All deal with coherent transport through interacting quantum dots, which are tunnel-coupled to external leads. There a two main motivations for the use of quantum dots. First, they are an ideal device to study the influence of strong Coulomb repulsion, and second, their discrete energy levels can easily be tuned by external gate electrodes to create different transport regimes. The expression of coherence includes a very wide range of physical correlations and, therefore, the four works are basically independent of each other. Before motivating and introducing the different works in more detail, we remark that in all works a diagrammatic real-time perturbation theory is used. The fermionic degrees of freedom of the leads are traced out and the elements of the resulting reduced density matrix can be treated explicitly by means of a generalized master equation. How this equation is solved, depends on the details of the problem under consideration. In the first of the four works adiabatic pumping through an Aharonov-Bohm interferometer with a quantum dot embedded in each of the two arms is studied. In adiabatic pumping transport is generated by varying two system parameters periodically in time. We consider the two dot levels to be these two pumping parameters. Since they are located in different arms of the interferometer, pumping is a quantum mechanical effect purely relying on coherent superpositions of the dot states. It is very challenging to identify a quantum pumping mechanism in experiments, because a capacitive coupling of the gate electrodes to the leads may yield an undesired AC bias voltage, which is rectified by a time dependent conductance. Therefore, distinguishing features of these two transport mechanisms are required. We find that the dependence on the magnetic field is the key feature. While the pumped charge is an odd function of the magnetic flux, the rectified current is even, at least in

Accurate quantum chemical calculations

Science.gov (United States)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Giant electron-hole transport asymmetry in ultra-short quantum transistors

Science.gov (United States)

McRae, A. C.; Tayari, V.; Porter, J. M.; Champagne, A. R.

2017-01-01

Making use of bipolar transport in single-wall carbon nanotube quantum transistors would permit a single device to operate as both a quantum dot and a ballistic conductor or as two quantum dots with different charging energies. Here we report ultra-clean 10 to 100 nm scale suspended nanotube transistors with a large electron-hole transport asymmetry. The devices consist of naked nanotube channels contacted with sections of tube under annealed gold. The annealed gold acts as an n-doping top gate, allowing coherent quantum transport, and can create nanometre-sharp barriers. These tunnel barriers define a single quantum dot whose charging energies to add an electron or a hole are vastly different (e−h charging energy asymmetry). We parameterize the e−h transport asymmetry by the ratio of the hole and electron charging energies ηe−h. This asymmetry is maximized for short channels and small band gap tubes. In a small band gap device, we demonstrate the fabrication of a dual functionality quantum device acting as a quantum dot for holes and a much longer quantum bus for electrons. In a 14 nm-long channel, ηe−h reaches up to 2.6 for a device with a band gap of 270 meV. The charging energies in this device exceed 100 meV. PMID:28561024

Quantum Transport Simulations of Nanoscale Materials

KAUST Repository

Obodo, Tobechukwu Joshua

2016-01-07

Nanoscale materials have many potential advantages because of their quantum confinement, cost and producibility by low-temperature chemical methods. Advancement of theoretical methods as well as the availability of modern high-performance supercomputers allow us to control and exploit their microscopic properties at the atomic scale, hence making it possible to design novel nanoscale molecular devices with interesting features (e.g switches, rectifiers, negative differential conductance, and high magnetoresistance). In this thesis, state-of-the-art theoretical calculations have been performed for the quantum transport properties of nano-structured materials within the framework of Density Functional Theory (DFT) and the Nonequilibrium Green\\'s Function (NEGF) formalism. The switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes is investigated. The molecule presents a configurational bistability, which can be exploited in constructing molecular memories, switches, and sensors. We find that protonation of the terminating thiol groups is at the origin of the change in conductance. H bonding at the thiol group weakens the S-Au bond, and thus lowers the conductance. Our results allow us to re-interpret the experimental data originally attributing the conductance reduction to H dissociation. Also examined is current-induced migration of atoms in nanoscale devices that plays an important role for device operation and breakdown. We studied the migration of adatoms and defects in graphene and carbon nanotubes under finite bias. We demonstrate that current-induced forces within DFT are non-conservative, which so far has only been shown for model systems, and can lower migration barrier heights. Further, we investigated the quantum transport behavior of an experimentally observed diblock molecule by varying the amounts of phenyl (donor) and pyrimidinyl (acceptor) rings under finite bias. We show that a tandem configuration of

Scattering matrix approach to non-stationary quantum transport

CERN Document Server

Moskalets, Michael V

2012-01-01

The aim of this book is to introduce the basic elements of the scattering matrix approach to transport phenomena in dynamical quantum systems of non-interacting electrons. This approach admits a physically clear and transparent description of transport processes in dynamical mesoscopic systems promising basic elements of solid-state devices for quantum information processing. One of the key effects, the quantum pump effect, is considered in detail. In addition, the theory for a recently implemented new dynamical source - injecting electrons with time delay much larger than the electron coherence time - is offered. This theory provides a simple description of quantum circuits with such a single-particle source and shows in an unambiguous way that the tunability inherent to the dynamical systems leads to a number of unexpected but fundamental effects.

Quantum dissipation theory and applications to quantum transport and quantum measurement in mesoscopic systems

Science.gov (United States)

Cui, Ping

The thesis comprises two major themes of quantum statistical dynamics. One is the development of quantum dissipation theory (QDT). It covers the establishment of some basic relations of quantum statistical dynamics, the construction of several nonequivalent complete second-order formulations, and the development of exact QDT. Another is related to the applications of quantum statistical dynamics to a variety of research fields. In particular, unconventional but novel theories of the electron transfer in Debye solvents, quantum transport, and quantum measurement are developed on the basis of QDT formulations. The thesis is organized as follows. In Chapter 1, we present some background knowledge in relation to the aforementioned two themes of this thesis. The key quantity in QDT is the reduced density operator rho(t) ≡ trBrho T(t); i.e., the partial trace of the total system and bath composite rhoT(t) over the bath degrees of freedom. QDT governs the evolution of reduced density operator, where the effects of bath are treated in a quantum statistical manner. In principle, the reduced density operator contains all dynamics information of interest. However, the conventional quantum transport theory is formulated in terms of nonequilibrium Green's function. The newly emerging field of quantum measurement in relation to quantum information and quantum computing does exploit a sort of QDT formalism. Besides the background of the relevant theoretical development, some representative experiments on molecular nanojunctions are also briefly discussed. In chapter 2, we outline some basic (including new) relations that highlight several important issues on QDT. The content includes the background of nonequilibrium quantum statistical mechanics, the general description of the total composite Hamiltonian with stochastic system-bath interaction, a novel parameterization scheme for bath correlation functions, a newly developed exact theory of driven Brownian oscillator (DBO

Oscillations of quantum transport through double-AB rings with magnetic impurity

International Nuclear Information System (INIS)

Gao Yingfang; Liang, J-Q

2006-01-01

We have studied the effect of impurity scattering on the quantum transport through double AB rings in the presence of spin-flipper in the middle lead in terms of one-dimensional quantum waveguide theory. The electron interacts with the impurity through the exchange interaction leading to spin-flip scattering. Transmissions in the spin-flipped and non-spin-flipped channels are calculated explicitly. It is found that the overall transmission and the conductance are distorted due to the impurity scattering. The extent of distortion not only depends on the strength of the impurity potential but also on the impurity position. Moreover, the transmission probability and the conductance are modulated by the magnetic flux, the size of the ring and the impurity potential strength as well

Quantum Transport in Strongly Correlated Systems

DEFF Research Database (Denmark)

Bohr, Dan

2007-01-01

the density matrix renormalization group (DMRG) method. We present two DMRG setups for calculating the linear conductance of strongly correlated nanostructures in the infinitesimal source-drain voltage regime. The first setup describes the leads by modified real-space tight-binding chains, whereas the second....... Thus both coherence and correlation effects are important in this model, and the methods applied should be able to handle both these effects rigorously. We present the DMRG setup for this model and benchmark against existing Greens function results for the model. Then we present initial DMRG results...... screening plays a much less significant role than in bulk systems due to the reduced size of the objects, therefore making it necessary to consider the importance of correlations between electrons. The work presented in this thesis deals with quantum transport through strongly correlated systems using...

Approximate calculation of electronic energy levels of axially symmetric quantum dot and quantum ring by using energy dependent effective mass

International Nuclear Information System (INIS)

Yu-Min, Liu; Zhong-Yuan, Yu; Xiao-Min, Ren

2009-01-01

Calculations of electronic structures about the semiconductor quantum dot and the semiconductor quantum ring are presented in this paper. To reduce the calculation costs, for the quantum dot and the quantum ring, their simplified axially symmetric shapes are utilized in our analysis. The energy dependent effective mass is taken into account in solving the Schrödinger equations in the single band effective mass approximation. The calculated results show that the energy dependent effective mass should be considered only for relatively small volume quantum dots or small quantum rings. For large size quantum materials, both the energy dependent effective mass and the parabolic effective mass can give the same results. The energy states and the effective masses of the quantum dot and the quantum ring as a function of geometric parameters are also discussed in detail. (general)

Quantum Transport Simulation of High-Power 4.6-μm Quantum Cascade Lasers

Directory of Open Access Journals (Sweden)

Olafur Jonasson

2016-06-01

Full Text Available We present a quantum transport simulation of a 4.6- μ m quantum cascade laser (QCL operating at high power near room temperature. The simulation is based on a rigorous density-matrix-based formalism, in which the evolution of the single-electron density matrix follows a Markovian master equation in the presence of applied electric field and relevant scattering mechanisms. We show that it is important to allow for both position-dependent effective mass and for effective lowering of very thin barriers in order to obtain the band structure and the current-field characteristics comparable to experiment. Our calculations agree well with experiments over a wide range of temperatures. We predict a room-temperature threshold field of 62 . 5 kV/cm and a characteristic temperature for threshold-current-density variation of T 0 = 199 K . We also calculate electronic in-plane distributions, which are far from thermal, and show that subband electron temperatures can be hundreds to thousands of degrees higher than the heat sink. Finally, we emphasize the role of coherent tunneling current by looking at the size of coherences, the off-diagonal elements of the density matrix. At the design lasing field, efficient injection manifests itself in a large injector/upper lasing level coherence, which underscores the insufficiency of semiclassical techniques to address injection in QCLs.

Enhancing light absorption within the carrier transport length in quantum junction solar cells.

Science.gov (United States)

Fu, Yulan; Hara, Yukihiro; Miller, Christopher W; Lopez, Rene

2015-09-10

Colloidal quantum dot (CQD) solar cells have attracted tremendous attention because of their tunable absorption spectrum window and potentially low processing cost. Recently reported quantum junction solar cells represent a promising approach to building a rectifying photovoltaic device that employs CQD layers on each side of the p-n junction. However, the ultimate efficiency of CQD solar cells is still highly limited by their high trap state density in both p- and n-type CQDs. By modeling photonic structures to enhance the light absorption within the carrier transport length and by ensuring that the carrier generation and collection efficiencies were both augmented, our work shows that overall device current density could be improved. We utilized a two-dimensional numerical model to calculate the characteristics of patterned CQD solar cells based on a simple grating structure. Our calculation predicts a short circuit current density as high as 31  mA/cm2, a value nearly 1.5 times larger than that of the conventional flat design, showing the great potential value of patterned quantum junction solar cells.

Hellmann-Feynman theorem and the definition of forces in quantum time-dependent and transport problems

International Nuclear Information System (INIS)

Di Ventra, Massimiliano; Pantelides, Sokrates T.

2000-01-01

The conventional Hellmann-Feynman theorem for the definition of forces on nuclei is not directly applicable to quantum time-dependent and transport problems. We present a rigorous derivation of a general Hellmann-Feynman-like theorem that applies to all quantum mechanical systems and reduces to well-known results for ground-state problems. It provides a rigorous definition of forces in time-dependent and transport problems. Explicit forms of Pulay-like forces are derived and the conditions for them to be zero are identified. A practical scheme for ab initio calculations of current-induced forces is described and the study of the transfer of a Si atom between two electrodes is presented as an example. (c) 2000 The American Physical Society

Dielectric response of periodic systems from quantum Monte Carlo calculations.

Science.gov (United States)

Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola

2005-11-11

We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.

Charge transport in quantum dot organic solar cells with Si quantum dots sandwiched between poly(3-hexylthiophene) (P3HT) absorber and bathocuproine (BCP) transport layers

Science.gov (United States)

Verma, Upendra Kumar; Kumar, Brijesh

2017-10-01

We have modeled a multilayer quantum dot organic solar cell that explores the current-voltage characteristic of the solar cell whose characteristics can be tuned by varying the fabrication parameters of the quantum dots (QDs). The modeled device consists of a hole transport layer (HTL) which doubles up as photon absorbing layer, several quantum dot layers, and an electron transport layer (ETL). The conduction of charge carriers in HTL and ETL has been modeled by the drift-diffusion transport mechanism. The conduction and recombination in the quantum dot layers are described by a system of coupled rate equations incorporating tunneling and bimolecular recombination. Analysis of QD-solar cells shows improved device performance compared to the similar bilayer and trilayer device structures without QDs. Keeping other design parameters constant, solar cell characteristics can be controlled by the quantum dot layers. Bimolecular recombination coefficient of quantum dots is a prime factor which controls the open circuit voltage (VOC) without any significant reduction in short circuit current (JSC).

Wigner Transport Simulation of Resonant Tunneling Diodes with Auxiliary Quantum Wells

Science.gov (United States)

Lee, Joon-Ho; Shin, Mincheol; Byun, Seok-Joo; Kim, Wangki

2018-03-01

Resonant-tunneling diodes (RTDs) with auxiliary quantum wells ( e.g., emitter prewell, subwell, and collector postwell) are studied using a Wigner transport equation (WTE) discretized by a thirdorder upwind differential scheme. A flat-band potential profile is used for the WTE simulation. Our calculations revealed functions of the auxiliary wells as follows: The prewell increases the current density ( J) and the peak voltage ( V p ) while decreasing the peak-to-valley current ratio (PVCR), and the postwell decreases J while increasing the PVCR. The subwell affects J and PVCR, but its main effect is to decrease V p . When multiple auxiliary wells are used, each auxiliary well contributes independently to the transport without producing side effects.

Quantum Transport Through Tunable Molecular Diodes

KAUST Repository

Obodo, Tobechukwu Joshua; Murat, Altynbek; Schwingenschlö gl, Udo

2017-01-01

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings

Range calculations using multigroup transport methods

International Nuclear Information System (INIS)

Hoffman, T.J.; Robinson, M.T.; Dodds, H.L. Jr.

1979-01-01

Several aspects of radiation damage effects in fusion reactor neutron and ion irradiation environments are amenable to treatment by transport theory methods. In this paper, multigroup transport techniques are developed for the calculation of particle range distributions. These techniques are illustrated by analysis of Au-196 atoms recoiling from (n,2n) reactions with gold. The results of these calculations agree very well with range calculations performed with the atomistic code MARLOWE. Although some detail of the atomistic model is lost in the multigroup transport calculations, the improved computational speed should prove useful in the solution of fusion material design problems

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Quantum transport in strongly interacting one-dimensional nanostructures

NARCIS (Netherlands)

Agundez, R.R.

2015-01-01

In this thesis we study quantum transport in several one-dimensional systems with strong electronic interactions. The first chapter contains an introduction to the concepts treated throughout this thesis, such as the Aharonov-Bohm effect, the Kondo effect, the Fano effect and quantum state transfer.

Strongly correlated quantum transport out-of-equilibrium

Science.gov (United States)

Dutt, Prasenjit

include thermal gradients in order to study thermoelectric transport. We develop a framework which incorporates the different temperatures of the bath in a way such as to allow a functional-integral description. The interplay of thermal and potential biases gives rise to some surprising features which we address in a transparent way using our framework. We give a rigorous discussion of important experimental results and propose possible experimental verification of certain nontrivial predictions of the theory. Finally, we discuss the scope of this formalism and possible directions in which it can be further developed, some of which we are currently investigating. In Part II we focus on near-equilibrium AC transport of a particular setup, namely the Quantum RC Circuit, where we rigorously include electron-electron interactions. We consider an experimentally relevant situation where we have several (i.e. an unspecified number of) electron channels and study the role of interchannel couplings and assymetry in the tunneling amplitudes between the individual channels in the dot and lead. We show that the relaxation resistance of the system (RQ) is in general a non-universal function of the engineering details of the system. However, in certain regimes we find that Rq is universal and equals h/e2 which corresponds to the single-channel result. Our calculations encompass both strong and weak-coupling regimes and use renormalization group arguments to present a coherent description of such systems.

Coherence properties and quantum state transportation in an optical conveyor belt.

Science.gov (United States)

Kuhr, S; Alt, W; Schrader, D; Dotsenko, I; Miroshnychenko, Y; Rosenfeld, W; Khudaverdyan, M; Gomer, V; Rauschenbeutel, A; Meschede, D

2003-11-21

We have prepared and detected quantum coherences of trapped cesium atoms with long dephasing times. Controlled transport by an "optical conveyor belt" over macroscopic distances preserves the atomic coherence with slight reduction of coherence time. The limiting dephasing effects are experimentally identified, and we present an analytical model of the reversible and irreversible dephasing mechanisms. Our experimental methods are applicable at the single-atom level. Coherent quantum bit operations along with quantum state transport open the route towards a "quantum shift register" of individual neutral atoms.

Dissipative time-dependent quantum transport theory.

Science.gov (United States)

Zhang, Yu; Yam, Chi Yung; Chen, GuanHua

2013-04-28

A dissipative time-dependent quantum transport theory is developed to treat the transient current through molecular or nanoscopic devices in presence of electron-phonon interaction. The dissipation via phonon is taken into account by introducing a self-energy for the electron-phonon coupling in addition to the self-energy caused by the electrodes. Based on this, a numerical method is proposed. For practical implementation, the lowest order expansion is employed for the weak electron-phonon coupling case and the wide-band limit approximation is adopted for device and electrodes coupling. The corresponding hierarchical equation of motion is derived, which leads to an efficient and accurate time-dependent treatment of inelastic effect on transport for the weak electron-phonon interaction. The resulting method is applied to a one-level model system and a gold wire described by tight-binding model to demonstrate its validity and the importance of electron-phonon interaction for the quantum transport. As it is based on the effective single-electron model, the method can be readily extended to time-dependent density functional theory.

Quantum Transport: The Link between Standard Approaches in Superlattices

DEFF Research Database (Denmark)

Wacker, Andreas; Jauho, Antti-Pekka

1998-01-01

Theories describing electrical transport in semiconductor superlattices can essentially be divided in three disjoint categories: (i) transport in a miniband; (ii) hopping between Wannier-Stark ladders; and (iii) sequential tunneling. We present a quantum transport model, based on nonequilibrium G...

Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires

DEFF Research Database (Denmark)

Mozos, J.L.; Ordejon, P.; Brandbyge, Mads

2002-01-01

. The potential drop profile and induced electronic current (and therefore the conductance) are obtained from first principles. The method takes into account the atomic structure of both the nanoscale structure and the semi-infinite electrodes through which the potential is applied. Non-equilibrium Green......'s function techniques are used to calculate the quantum conductance. Here we apply the method to the study of the electronic transport in wires of gold and silver with atomic thickness. We show the results of our calculations, and compare with some of the abundant experimental data on these systems....

Exciton shelves for charge and energy transport in third-generation quantum-dot devices

Science.gov (United States)

Goodman, Samuel; Singh, Vivek; Noh, Hyunwoo; Casamada, Josep; Chatterjee, Anushree; Cha, Jennifer; Nagpal, Prashant

2014-03-01

Quantum dots are semiconductor nanocrystallites with size-dependent quantum-confined energy levels. While they have been intensively investigated to utilize hot-carriers for photovoltaic applications, to bridge the mismatch between incident solar photons and finite bandgap of semiconductor photocells, efficient charge or exciton transport in quantum-dot films has proven challenging. Here we show development of new coupled conjugated molecular wires with ``exciton shelves'', or different energy levels, matched with the multiple energy levels of quantum dots. Using single nanoparticle and ensemble device measurements we show successful extraction and transport of both bandedge and high-energy charge carriers, and energy transport of excitons. We demonstrate using measurements of electronic density of states, that careful matching of energy states of quantum-dot with molecular wires is important, and any mismatch can generate midgap states leading to charge recombination and reduced efficiency. Therefore, these exciton-shelves and quantum dots can lead to development of next-generation photovoltaic and photodetection devices using simultaneous transport of bandedge and hot-carriers or energy transport of excitons in these nanostructured solution-processed films.

QUANTUM TRANSPORT-THEORY OF NUCLEAR-MATTER

NARCIS (Netherlands)

BOTERMANS, W; MALFLIET, R

1990-01-01

Quantum kinetic equations are derived using the Keldysh Green's function formalism to describe non-equilibrium processes in nuclear matter and nucleus-nucleus collisions. A general transport equation is proposed which includes energy spreading effects. We discuss a number of specific kinetic

Cavity-photon-switched coherent transient transport in a double quantum waveguide

Energy Technology Data Exchange (ETDEWEB)

Abdullah, Nzar Rauf, E-mail: nra1@hi.is; Gudmundsson, Vidar, E-mail: vidar@raunvis.hi.is [Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik (Iceland); Tang, Chi-Shung [Department of Mechanical Engineering, National United University, 1, Lienda, 36003 Miaoli, Taiwan (China); Manolescu, Andrei [School of Science and Engineering, Reykjavik University, Menntavegur 1, IS-101 Reykjavik (Iceland)

2014-12-21

We study a cavity-photon-switched coherent electron transport in a symmetric double quantum waveguide. The waveguide system is weakly connected to two electron reservoirs, but strongly coupled to a single quantized photon cavity mode. A coupling window is placed between the waveguides to allow electron interference or inter-waveguide transport. The transient electron transport in the system is investigated using a quantum master equation. We present a cavity-photon tunable semiconductor quantum waveguide implementation of an inverter quantum gate, in which the output of the waveguide system may be selected via the selection of an appropriate photon number or “photon frequency” of the cavity. In addition, the importance of the photon polarization in the cavity, that is, either parallel or perpendicular to the direction of electron propagation in the waveguide system is demonstrated.

Introduction to quantum calculation methods in high resolution NMR

International Nuclear Information System (INIS)

Goldman, M.

1996-01-01

New techniques as for instance the polarization transfer, the coherence with several quanta and the double Fourier transformation have appeared fifteen years ago. These techniques constitute a considerable advance in NMR. Indeed, they allow to study more complex molecules than it was before possible. But with these advances, the classical description of the NMR is not enough to understand precisely the physical phenomena induced by these methods. It is then necessary to resort to quantum calculation methods. The aim of this work is to present these calculation methods. After some recalls of quantum mechanics, the author describes the NMR with the density matrix, reviews the main methods of double Fourier transformation and then gives the principle of the relaxation times calculation. (O.M.)

Quantum transport in semiconductor nanostructures

Energy Technology Data Exchange (ETDEWEB)

Kubis, Tillmann Christoph

2009-11-15

several controversially discussed questions on the nature of transport in this type of nanodevices. In contrast to previous approximate approaches, we show that the nature of transport in QCLs is sensitive to the applied bias voltage and can be tuned from the coherent to the incoherent regime. We point out that the elastic scattering at rough interfaces is among the most efficient incoherent scattering mechanisms in THz-QCLs and significantly influences the laser performance. Up to now, this has been utterly underestimated in approximate studies of THz-QCLs with direct optical transitions. All current theoretical models apply periodic (or field-periodic) boundary conditions on the transport in QCLs. Our revision of the open boundary conditions allows us to consider the QCL as an open quantum devices, instead. In this way, we illustrate that charge distributions in QCLs can develop periodicities that are only commensurable or even incommensurable with the QCL periodicity. This effect leads to efficient non-radiative transitions between the laser levels and is - due to the common periodic boundary conditions - completely missed in literature. We also propose several novel THz-QCLs with larger optical gain, lower thermal load and a higher resistivity against growth imperfections. The third part of this thesis is dedicated to the spin transport in two-dimensional semicon- ductor heterostructures. It is common to apply an approximate envelope function model (EFT) for the spin-orbit interaction in such devices, in spite of the well-known fact that EFT calculations typically incorrectly predict the spin-splitting in semiconductor heterostructures. For this reason, we represent the NEGF method in the EFT model as well as in a microscopic atomistic tight binding model. In the later model, the spin-orbit interaction is treated nonperturbatively going far beyond the approximate EFT model. We show that the numerically efficient EFT model yields results that qualitatively agree with

Coherent transport in a system of periodic linear chain of quantum dots situated between two parallel quantum wires

International Nuclear Information System (INIS)

Petrosyan, Lyudvig S

2016-01-01

We study coherent transport in a system of periodic linear chain of quantum dots situated between two parallel quantum wires. We show that the resonant-tunneling conductance between the wires exhibits a Rabi splitting of the resonance peak as a function of Fermi energy in the wires. This effect is an electron transport analogue of the Rabi splitting in optical spectra of two interacting systems. The conductance peak splitting originates from the anticrossing of Bloch bands in a periodic system that is caused by a strong coupling between the electron states in the quantum dot chain and quantum wires. (paper)

Theory of quantum transport at nanoscale an introduction

CERN Document Server

Ryndyk, Dmitry A

2016-01-01

This book is an introduction to a rapidly developing field of modern theoretical physics – the theory of quantum transport at nanoscale. The theoretical methods considered in the book are in the basis of our understanding of charge, spin and heat transport in nanostructures and nanostructured materials and are widely used in nanoelectronics, molecular electronics, spin-dependent electronics (spintronics) and bio-electronics. The book is based on lectures for graduate and post-graduate students at the University of Regensburg and the Technische Universität Dresden (TU Dresden). The first part is devoted to the basic concepts of quantum transport: Landauer-Büttiker method and matrix Green function formalism for coherent transport, Tunneling (Transfer) Hamiltonian and master equation methods for tunneling, Coulomb blockade, vibrons and polarons. The results in this part are obtained as possible without sophisticated techniques, such as nonequilibrium Green functions, which are considered in detail in the...

Calculation of transport coefficients in an axisymmetric plasma

International Nuclear Information System (INIS)

Shumaker, D.E.

1977-01-01

A method of calculating the transport coefficient in an axisymmetric toroidal plasma is presented. This method is useful in calculating the transport coefficients in a Tokamak plasma confinement device. The particle density and temperature are shown to be a constant on a magnetic flux surface. Transport equations are given for the total particle flux and total energy flux crossing a closed toroidal surface. Also transport equations are given for the toroidal magnetic flux. A computer code was written to calculate the transport coefficients for a three species plasma, electrons and two species of ions. This is useful for calculating the transport coefficients of a plasma which contains impurities. It was found that the particle and energy transport coefficients are increased by a large amount, and the transport coefficients for the toroidal magnetic field are reduced by a small amount

Parity effect of bipolar quantum Hall edge transport around graphene antidots.

Science.gov (United States)

Matsuo, Sadashige; Nakaharai, Shu; Komatsu, Katsuyoshi; Tsukagoshi, Kazuhito; Moriyama, Takahiro; Ono, Teruo; Kobayashi, Kensuke

2015-06-30

Parity effect, which means that even-odd property of an integer physical parameter results in an essential difference, ubiquitously appears and enables us to grasp its physical essence as the microscopic mechanism is less significant in coarse graining. Here we report a new parity effect of quantum Hall edge transport in graphene antidot devices with pn junctions (PNJs). We found and experimentally verified that the bipolar quantum Hall edge transport is drastically affected by the parity of the number of PNJs. This parity effect is universal in bipolar quantum Hall edge transport of not only graphene but also massless Dirac electron systems. These results offer a promising way to design electron interferometers in graphene.

Coherent exciton transport in dendrimers and continuous-time quantum walks

Science.gov (United States)

Mülken, Oliver; Bierbaum, Veronika; Blumen, Alexander

2006-03-01

We model coherent exciton transport in dendrimers by continuous-time quantum walks. For dendrimers up to the second generation the coherent transport shows perfect recurrences when the initial excitation starts at the central node. For larger dendrimers, the recurrence ceases to be perfect, a fact which resembles results for discrete quantum carpets. Moreover, depending on the initial excitation site, we find that the coherent transport to certain nodes of the dendrimer has a very low probability. When the initial excitation starts from the central node, the problem can be mapped onto a line which simplifies the computational effort. Furthermore, the long time average of the quantum mechanical transition probabilities between pairs of nodes shows characteristic patterns and allows us to classify the nodes into clusters with identical limiting probabilities. For the (space) average of the quantum mechanical probability to be still or to be again at the initial site, we obtain, based on the Cauchy-Schwarz inequality, a simple lower bound which depends only on the eigenvalue spectrum of the Hamiltonian.

Enhancement of transport properties of a Brownian particle due to quantum effects: Smoluchowski limit

International Nuclear Information System (INIS)

Shit, Anindita; Chattopadhyay, Sudip; Chaudhuri, Jyotipratim Ray

2012-01-01

Graphical abstract: By invoking physically motivated coordinate transformation into quantum Smoluchowski equation, we have presented a transparent treatment for the determination of the effective diffusion coefficient and current of a quantum Brownian particle. Substantial enhancement in the efficiency of the diffusive transport is envisaged due to the quantum correction effects. Highlights:: ► Transport of a quantum Brownian particle in a periodic potential has been addressed. ► Governing quantum Smoluchowski equation (QSE) includes state dependent diffusion. ► A coordinate transformation is used to recast QSE with constant diffusion. ► Transport properties increases in comparison to the corresponding classical result. ► This enhancement is purely a quantum effect. - Abstract: The transport property of a quantum Brownian particle that interacts strongly with a bath (in which a typical damping constant by far exceeds a characteristic frequency of the isolated system) under the influence of a tilted periodic potential has been studied by solving quantum Smoluchowski equation (QSE). By invoking physically motivated coordinate transformation into QSE, we have presented a transparent treatment for the determination of the effective diffusion coefficient of a quantum Brownian particle and the current (the average stationary velocity). Substantial enhancement in the efficiency of the diffusive transport is envisaged due to the quantum correction effects only if the bath temperature hovers around an appropriate range of intermediate values. Our findings also confirm the results obtained in the classical cases.

Current correlations for the transport of interacting electrons through parallel quantum dots in a photon cavity

Science.gov (United States)

Gudmundsson, Vidar; Abdullah, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

2018-06-01

We calculate the current correlations for the steady-state electron transport through multi-level parallel quantum dots embedded in a short quantum wire, that is placed in a non-perfect photon cavity. We account for the electron-electron Coulomb interaction, and the para- and diamagnetic electron-photon interactions with a stepwise scheme of configuration interactions and truncation of the many-body Fock spaces. In the spectral density of the temporal current-current correlations we identify all the transitions, radiative and non-radiative, active in the system in order to maintain the steady state. We observe strong signs of two types of Rabi oscillations.

Electron transport in quantum dots

CERN Document Server

2003-01-01

When I was contacted by Kluwer Academic Publishers in the Fall of 200 I, inviting me to edit a volume of papers on the issue of electron transport in quantum dots, I was excited by what I saw as an ideal opportunity to provide an overview of a field of research that has made significant contributions in recent years, both to our understanding of fundamental physics, and to the development of novel nanoelectronic technologies. The need for such a volume seemed to be made more pressing by the fact that few comprehensive reviews of this topic have appeared in the literature, in spite of the vast activity in this area over the course of the last decade or so. With this motivation, I set out to try to compile a volume that would fairly reflect the wide range of opinions that has emerged in the study of electron transport in quantum dots. Indeed, there has been no effort on my part to ensure any consistency between the different chapters, since I would prefer that this volume instead serve as a useful forum for the...

Fractional quantum mechanics on networks: Long-range dynamics and quantum transport.

Science.gov (United States)

Riascos, A P; Mateos, José L

2015-11-01

In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.

Tailoring Quantum Dot Assemblies to Extend Exciton Coherence Times and Improve Exciton Transport

Science.gov (United States)

Seward, Kenton; Lin, Zhibin; Lusk, Mark

2012-02-01

The motion of excitons through nanostructured assemblies plays a central role in a wide range of physical phenomena including quantum computing, molecular electronics, photosynthetic processes, excitonic transistors and light emitting diodes. All of these technologies are severely handicapped, though, by quasi-particle lifetimes on the order of a nanosecond. The movement of excitons must therefore be as efficient as possible in order to move excitons meaningful distances. This is problematic for assemblies of small Si quantum dots (QDs), where excitons quickly localize and entangle with dot phonon modes. Ensuing exciton transport is then characterized by a classical random walk reduced to very short distances because of efficient recombination. We use a combination of master equation (Haken-Strobl) formalism and density functional theory to estimate the rate of decoherence in Si QD assemblies and its impact on exciton mobility. Exciton-phonon coupling and Coulomb interactions are calculated as a function of dot size, spacing and termination to minimize the rate of intra-dot phonon entanglement. This extends the time over which more efficient exciton transport, characterized by partial coherence, can be maintained.

Quantum complex rotation and uniform semiclassical calculations of complex energy eigenvalues

International Nuclear Information System (INIS)

Connor, J.N.L.; Smith, A.D.

1983-01-01

Quantum and semiclassical calculations of complex energy eigenvalues have been carried out for an exponential potential of the form V 0 r 2 exp(-r) and Lennard-Jones (12,6) potential. A straightforward method, based on the complex coordinate rotation technique, is described for the quantum calculation of complex eigenenergies. For singular potentials, the method involves an inward and outward integration of the radial Schroedinger equation, followed by matching of the logarithmic derivatives of the wave functions at an intermediate point. For regular potentials, the method is simpler, as only an inward integration is required. Attention is drawn to the World War II researches of Hartree and co-workers who anticipated later quantum mechanical work on the complex rotation method. Complex eigenenergies are also calculated from a uniform semiclassical three turning point quantization formula, which allows for the proximity of the outer pair of complex turning points. Limiting cases of this formula, which are valid for very narrow or very broad widths, are also used in the calculations. We obtain good agreement between the semiclassical and quantum results. For the Lennard-Jones (12,6) potential, we compare resonance energies and widths from the complex energy definition of a resonance with those obtained from the time delay definition

Hot electrons in superlattices: quantum transport versus Boltzmann equation

DEFF Research Database (Denmark)

Wacker, Andreas; Jauho, Antti-Pekka; Rott, S.

1999-01-01

A self-consistent solution of the transport equation is presented for semiconductor superlattices within different approaches: (i) a full quantum transport model based on nonequilibrium Green functions, (ii) the semiclassical Boltzmann equation for electrons in a miniband, and (iii) Boltzmann...

Many-body effects in transport through a quantum-dot cavity system

Science.gov (United States)

Dinu, I. V.; Moldoveanu, V.; Gartner, P.

2018-05-01

We theoretically describe electric transport through an optically active quantum dot embedded in a single-mode cavity, and coupled to source-drain particle reservoirs. The populations of various many-body configurations (e.g., excitons, trions, biexciton) and the photon-number occupancies are calculated from a master equation which is derived in the basis of dressed states. These take into account both the Coulomb and the light-matter interaction. The former is essential in the description of the transport, while for the latter we identify situations in which it can be neglected in the expression of tunneling rates. The fermionic nature of the particle reservoirs plays an important role in the argument. The master equation is numerically solved for the s -shell many-body configurations of disk-shaped quantum dots. If the cavity is tuned to the biexciton-exciton transition, the most efficient optical processes take place in a three-level Λ system. The alternative exciton-ground-state route is inhibited as nonresonant due to the biexciton binding energy. The steady-state current is analyzed as a function of the photon frequency and the coupling to the leads. An unexpected feature appears in its dependence on the cavity loss rate, which turns out to be nonmonotonic.

Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium

International Nuclear Information System (INIS)

Yoshinari, Osamu

2013-01-01

Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated

Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

Energy Technology Data Exchange (ETDEWEB)

Richebois, E

2000-07-01

The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

Energy Technology Data Exchange (ETDEWEB)

Richebois, E

2000-07-01

The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

Coupled electron-phonon transport from molecular dynamics with quantum baths

DEFF Research Database (Denmark)

Lu, Jing Tao; Wang, J. S.

2009-01-01

Based on generalized quantum Langevin equations for the tight-binding wavefunction amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi...

Electronic Conduction through Atomic Chains, Quantum Well and Quantum Wire

International Nuclear Information System (INIS)

Sharma, A. C.

2011-01-01

Charge transport is dynamically and strongly linked with atomic structure, in nanostructures. We report our ab-initio calculations on electronic transport through atomic chains and the model calculations on electron-electron and electron-phonon scattering rates in presence of random impurity potential in a quantum well and in a quantum wire. We computed synthesis and ballistic transport through; (a) C and Si based atomic chains attached to metallic electrodes, (b) armchair (AC), zigzag (ZZ), mixed, rotated-AC and rotated-ZZ geometries of small molecules made of 2S, 6C and 4H atoms attaching to metallic electrodes, and (c) carbon atomic chain attached to graphene electrodes. Computed results show that synthesis of various atomic chains are practically possible and their transmission coefficients are nonzero for a wide energy range. The ab-initio calculations on electronic transport have been performed with the use of Landauer-type scattering formalism formulated in terms of Grben's functions in combination with ground-state DFT. The electron-electron and electron-phonon scattering rates have been calculated as function of excitation energy both at zero and finite temperatures for disordered 2D and 1D systems. Our model calculations suggest that electron scattering rates in a disordered system are mainly governed by effective dimensionality of a system, carrier concentration and dynamical screening effects.

Theoretical modelling of electron transport in InAs/GaAs quantum dot superlattices

International Nuclear Information System (INIS)

Vukmirovic, Nenad; Ikonic, Zoran; Savic, Ivana; Indjin, Dragan; Harrison, Paul

2006-01-01

A theoretical model describing the electron transport in InAs/GaAs quantum dot infrared photodetectors, modelled as ideal quantum dot superlattices, is presented. The carrier wave functions and energy levels were evaluated using the strain dependent 8-band k.p Hamiltonian and used to calculate all intra- and inter-period transition rates due to interaction with phonons and electromagnetic radiation. The interaction with longitudinal acoustic phonons and electromagnetic radiation was treated perturbatively within the framework of Fermi's golden rule, while the interaction with longitudinal optical phonons was considered taking into account their strong coupling to electrons. The populations of energy levels were then found from a system of rate equations, and the electron current in the superlattice was subsequently extracted. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Calculation of transport coefficients in an axisymmetric plasma

International Nuclear Information System (INIS)

Shumaker, D.E.

1976-01-01

A method of calculating the transport coefficient in an axisymmetric toroidal plasma is presented. This method is useful in calculating the transport coefficients in a Tokamak plasma confinement device. The particle density and temperature are shown to be a constant on a magnetic flux surface. Transport equations are given for the total particle flux and total energy flux crossing a closed toroidal surface. Also transport equations are given for the toroidal magnetic flux. A computer code was written to calculate the transport coefficients for a three species plasma, electrons and two species of ions. This is useful for calculating the transport coefficients of a plasma which contains impurities. It was found that the particle and energy transport coefficients are increased by a large amount, and the transport coefficients for the toroidal magnetic field are reduced by a small amount. For example, a deuterium plasma with 1.3 percent oxygen, one of the particle transport coefficients is increased by a factor of about four. The transport coefficients for the toroidal magnetic flux are reduced by about 20 percent. The increase in the particle transport coefficient is due to the collisional scattering of the deuterons by the heavy oxygen ions which is larger than the deuteron electron scattering, the normal process for particle transport in a two species plasma. The reduction in the toroidal magnetic flux transport coefficients are left unexplained

Quantum transport and electroweak baryogenesis

Energy Technology Data Exchange (ETDEWEB)

Konstandin, Thomas

2013-02-15

We review the mechanism of electroweak baryogenesis. The main focus of the review lies on the development of quantum transport equations from first principles in the Kadanoff-Baym framework. We emphasize the importance of the semi-classical force that leads to reliable predictions in most cases. Besides, we discuss the status of electroweak baryogenesis in the light of recent electric dipole moment probes and collider experiments in a variety of models.

Quantum transport and electroweak baryogenesis

International Nuclear Information System (INIS)

Konstandin, Thomas

2013-02-01

We review the mechanism of electroweak baryogenesis. The main focus of the review lies on the development of quantum transport equations from first principles in the Kadanoff-Baym framework. We emphasize the importance of the semi-classical force that leads to reliable predictions in most cases. Besides, we discuss the status of electroweak baryogenesis in the light of recent electric dipole moment probes and collider experiments in a variety of models.

Nonequilibrium spin transport through a diluted magnetic semiconductor quantum dot system with noncollinear magnetization

International Nuclear Information System (INIS)

Ma, Minjie; Jalil, Mansoor Bin Abdul; Tan, Seng Gee

2013-01-01

The spin-dependent transport through a diluted magnetic semiconductor quantum dot (QD) which is coupled via magnetic tunnel junctions to two ferromagnetic leads is studied theoretically. A noncollinear system is considered, where the QD is magnetized at an arbitrary angle with respect to the leads’ magnetization. The tunneling current is calculated in the coherent regime via the Keldysh nonequilibrium Green’s function (NEGF) formalism, incorporating the electron–electron interaction in the QD. We provide the first analytical solution for the Green’s function of the noncollinear DMS quantum dot system, solved via the equation of motion method under Hartree–Fock approximation. The transport characteristics (charge and spin currents, and tunnel magnetoresistance (TMR)) are evaluated for different voltage regimes. The interplay between spin-dependent tunneling and single-charge effects results in three distinct voltage regimes in the spin and charge current characteristics. The voltage range in which the QD is singly occupied corresponds to the maximum spin current and greatest sensitivity of the spin current to the QD magnetization orientation. The QD device also shows transport features suitable for sensor applications, i.e., a large charge current coupled with a high TMR ratio. - Highlights: ► The spin polarized transport through a diluted magnetic quantum dot is studied. ► The model is based on the Green’s function and the equation of motion method.► The charge and spin currents and tunnel magnetoresistance (TMR) are investigated. ► The system is suitable for current-induced spin-transfer torque application. ► A large tunneling current and a high TMR are possible for sensor application.

Spin-related transport phenomena in HgTe-based quantum well structures

International Nuclear Information System (INIS)

Koenig, Markus

2007-12-01

Within the scope of this thesis, spin related transport phenomena have been investigated in HgTe/Hg 0.3 Cd 0.7 Te quantum well structures. In our experiments, the existence of the quantum spin Hall (QSH) state was successfully demonstrated for the first time and the presented results provide clear evidence for the charge transport properties of the QSH state. Our experiments provide the first direct observation of the Aharonov-Casher (AC) effect in semiconductor structures. In conclusion, HgTe quantum well structures have proven to be an excellent template for studying spin-related transport phenomena: The QSH relies on the peculiar band structure of the material and the existence of both the spin Hall effect and the AC effect is a consequence of the substantial spin-orbit interaction. (orig.)

Spin-related transport phenomena in HgTe-based quantum well structures

Energy Technology Data Exchange (ETDEWEB)

Koenig, Markus

2007-12-15

Within the scope of this thesis, spin related transport phenomena have been investigated in HgTe/Hg{sub 0.3}Cd{sub 0.7}Te quantum well structures. In our experiments, the existence of the quantum spin Hall (QSH) state was successfully demonstrated for the first time and the presented results provide clear evidence for the charge transport properties of the QSH state. Our experiments provide the first direct observation of the Aharonov-Casher (AC) effect in semiconductor structures. In conclusion, HgTe quantum well structures have proven to be an excellent template for studying spin-related transport phenomena: The QSH relies on the peculiar band structure of the material and the existence of both the spin Hall effect and the AC effect is a consequence of the substantial spin-orbit interaction. (orig.)

Quantum transport through 3D Dirac materials

International Nuclear Information System (INIS)

Salehi, M.; Jafari, S.A.

2015-01-01

Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials within the framework of Landauer–Büttiker formalism. Charge carriers in normal metal satisfying the Schrödinger equation, can be split into four-component with appropriate matching conditions at the boundary with the three dimensional Dirac material (3DDM). We calculate the conductance and the Fano factor of an interface separating 3DDM from a normal metal, as well as the conductance through a slab of 3DDM. Under certain circumstances the 3DDM appears transparent to electrons hitting the 3DDM. We find that electrons hitting the metal-3DDM interface from metallic side can enter 3DDM in a reversed spin state as soon as their angle of incidence deviates from the direction perpendicular to interface. However the presence of a second interface completely cancels this effect

Quantum transport through 3D Dirac materials

Energy Technology Data Exchange (ETDEWEB)

Salehi, M. [Department of Physics, Sharif University of Technology, Tehran 11155-9161 (Iran, Islamic Republic of); Jafari, S.A., E-mail: jafari@physics.sharif.edu [Department of Physics, Sharif University of Technology, Tehran 11155-9161 (Iran, Islamic Republic of); Center of Excellence for Complex Systems and Condensed Matter (CSCM), Sharif University of Technology, Tehran 1458889694 (Iran, Islamic Republic of)

2015-08-15

Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials within the framework of Landauer–Büttiker formalism. Charge carriers in normal metal satisfying the Schrödinger equation, can be split into four-component with appropriate matching conditions at the boundary with the three dimensional Dirac material (3DDM). We calculate the conductance and the Fano factor of an interface separating 3DDM from a normal metal, as well as the conductance through a slab of 3DDM. Under certain circumstances the 3DDM appears transparent to electrons hitting the 3DDM. We find that electrons hitting the metal-3DDM interface from metallic side can enter 3DDM in a reversed spin state as soon as their angle of incidence deviates from the direction perpendicular to interface. However the presence of a second interface completely cancels this effect.

Skipping Orbits, Traversing Trajectories, and Quantum Ballistic Transport in Microstructures

NARCIS (Netherlands)

Beenakker, C.W.J.; Houten, H. van; Wees, B.J. van

1989-01-01

Three topics of current interest in the study of quantum ballistic transport in a two-dimensional electron gas are discussed, with an emphasis on correspondences between classical trajectories and quantum states in the various experimental geometries. We consider the quantized conductance of point

Complex quantum transport in a modulation doped strained Ge quantum well heterostructure with a high mobility 2D hole gas

Energy Technology Data Exchange (ETDEWEB)

Morrison, C., E-mail: c.morrison.2@warwick.ac.uk; Casteleiro, C.; Leadley, D. R.; Myronov, M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom)

2016-09-05

The complex quantum transport of a strained Ge quantum well (QW) modulation doped heterostructure with two types of mobile carriers has been observed. The two dimensional hole gas (2DHG) in the Ge QW exhibits an exceptionally high mobility of 780 000 cm{sup 2}/Vs at temperatures below 10 K. Through analysis of Shubnikov de-Haas oscillations in the magnetoresistance of this 2DHG below 2 K, the hole effective mass is found to be 0.065 m{sub 0}. Anomalous conductance peaks are observed at higher fields which deviate from standard Shubnikov de-Haas and quantum Hall effect behaviour due to conduction via multiple carrier types. Despite this complex behaviour, analysis using a transport model with two conductive channels explains this behaviour and allows key physical parameters such as the carrier effective mass, transport, and quantum lifetimes and conductivity of the electrically active layers to be extracted. This finding is important for electronic device applications, since inclusion of highly doped interlayers which are electrically active, for enhancement of, for example, room temperature carrier mobility, does not prevent analysis of quantum transport in a QW.

Complex quantum transport in a modulation doped strained Ge quantum well heterostructure with a high mobility 2D hole gas

Science.gov (United States)

Morrison, C.; Casteleiro, C.; Leadley, D. R.; Myronov, M.

2016-09-01

The complex quantum transport of a strained Ge quantum well (QW) modulation doped heterostructure with two types of mobile carriers has been observed. The two dimensional hole gas (2DHG) in the Ge QW exhibits an exceptionally high mobility of 780 000 cm2/Vs at temperatures below 10 K. Through analysis of Shubnikov de-Haas oscillations in the magnetoresistance of this 2DHG below 2 K, the hole effective mass is found to be 0.065 m0. Anomalous conductance peaks are observed at higher fields which deviate from standard Shubnikov de-Haas and quantum Hall effect behaviour due to conduction via multiple carrier types. Despite this complex behaviour, analysis using a transport model with two conductive channels explains this behaviour and allows key physical parameters such as the carrier effective mass, transport, and quantum lifetimes and conductivity of the electrically active layers to be extracted. This finding is important for electronic device applications, since inclusion of highly doped interlayers which are electrically active, for enhancement of, for example, room temperature carrier mobility, does not prevent analysis of quantum transport in a QW.

Optimal block-tridiagonalization of matrices for coherent charge transport

International Nuclear Information System (INIS)

Wimmer, Michael; Richter, Klaus

2009-01-01

Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms require the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we develop a matrix reordering algorithm based on graph partitioning techniques that yields the optimal block-tridiagonal form for quantum transport. The reordered Hamiltonian can lead to significant performance gains in transport calculations, and allows to apply conventional two-terminal algorithms to arbitrarily complex geometries, including multi-terminal structures. The block-tridiagonalization algorithm can thus be the foundation for a generic quantum transport code, applicable to arbitrary tight-binding systems. We demonstrate the power of this approach by applying the block-tridiagonalization algorithm together with the recursive Green's function algorithm to various examples of mesoscopic transport in two-dimensional electron gases in semiconductors and graphene.

Computing and the electrical transport properties of coupled quantum networks

Science.gov (United States)

Cain, Casey Andrew

In this dissertation a number of investigations were conducted on ballistic quantum networks in the mesoscopic range. In this regime, the wave nature of electron transport under the influence of transverse magnetic fields leads to interesting applications for digital logic and computing circuits. The work specifically looks at characterizing a few main areas that would be of interest to experimentalists who are working in nanostructure devices, and is organized as a series of papers. The first paper analyzes scaling relations and normal mode charge distributions for such circuits in both isolated and open (terminals attached) form. The second paper compares the flux-qubit nature of quantum networks to the well-established spintronics theory. The results found exactly contradict the conventional school of thought for what is required for quantum computation. The third paper investigates the requirements and limitations of extending the Thevenin theorem in classic electric circuits to ballistic quantum transport. The fourth paper outlines the optimal functionally complete set of quantum circuits that can completely satisfy all sixteen Boolean logic operations for two variables.

Single, double, and triple quantum dots in the transport; Einzel-, Doppel- und Dreifachquantenpunkte im Transport

Energy Technology Data Exchange (ETDEWEB)

Rogge, Maximilian Christoph

2008-12-03

This thesis describes the fabrication of different lateral single, double and triple quantum dots as well as the investigation of these devices with electronic transport. Based on GaAs/AlGaAs heterostructures, the fabrication was carried out using optical lithography and lithography with a scanning electron microscope and an atomic force microscope. The latter ones were also used in combination. Aside from basic effects like Coulomb blockade the analysis of single quantum dots particularly yielded results by charge detection and magneto transport. With charge detection using quantum point contacts conclusions were attained concerning tunneling rates and the extension of wave functions. In a magnetic field the influence of the electronic spin is important aside from aspects concerning the Fock-Darwin spectrum. Analyses were performed on Zeeman effect, spin pairing, spin blockade and Kondo effect. The combination of spin blockade and Kondo effect allows statements concerning the spin configuration, which depends on the electron number. With double quantum dots of different geometries the two mechanisms of capacitive coupling and tunnel coupling were analyzed. They were found in spectra of ground and excited states. With gate voltage and magnetic field it was possible to freely vary character and strength of coupling. With capacitive coupling, spin blockade was investigated again. The analysis of coupling effects was performed using transport and charge measurements. Aside from results on tunneling rates the latter one allows to detect molecular states. Concerning triple quantum dots the three dimensional stability diagram was analyzed. The free variation of energies of all three dots was achieved. The evolution of resonances was observed with transport and charge detection. With a starlike device geometry it was possible to perform two-path measurements. They provide a new measurand, the distinguishability of double and triple dot physics. (orig.)

Quantum transport in semiconductor nanostructures and nanoscale devices

International Nuclear Information System (INIS)

Zhen-Li, Ji.

1991-09-01

Only a decade ago the study and fabrication of electron devices whose smallest features were just under 1 micro represented the forefront of the field. Today that position has advanced an order of magnitude to 100 nanometers. Quantum effects are unavoidable in devices with dimensions smaller than 100 nanometers. A variety of quantum effects have been discovered over the years, such as tunneling, resonant tunneling, weak and strong localization, and the quantum Hall effect. Since 1985, experiments on nanostructures (dimension < 100 nm) have revealed a number of new effects such as the Aharanov-Bohm effect, conductance fluctuations, non-local effects and the quantized resistance of point contacts. For nanostructures at low temperature, these phenomena clearly show that electron transport is influenced by wave interference effects similar to those well-known in microwave and optical networks. New device concepts now being proposed and demonstrated are based on these wave properties. This thesis discusses our study of electron transport in nanostructures. All of the quantum phenomena that we address here are essentially one-electron phenomena, although many-body effects will sometimes play a more significant role in the electronic properties of small structures. Most of the experimental observations to date are particularly well explained, at least qualitatively, in terms of the simple one-particle picture. (au)

Electron transport and coherence in semiconductor quantum dots and rings

NARCIS (Netherlands)

Van der Wiel, W.G.

2002-01-01

A number of experiments on electron transport and coherence in semiconductor vertical and lateral quantum dots and semiconductor rings is described. Quantum dots are often referred to as "artificial atoms", because of their similarities with real atoms. Examples of such atom-like properties that

Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

Energy Technology Data Exchange (ETDEWEB)

Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

2017-02-01

The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.

Two path transport measurements on a triple quantum dot

Energy Technology Data Exchange (ETDEWEB)

Rogge, Maximilian C.; Haug, Rolf J. [Institut fuer Festkoerperphysik, Leibniz Universitaet Hannover, Appelstr. 2, 30167 Hannover (Germany)

2008-07-01

We present a novel triple quantum dot device made with local anodic oxidation on a GaAs/AlGaAs heterostructure. The geometry provides two path transport via a three lead setup with each lead connected to one of the three quantum dots. In addition charge detection is implemented via a quantum point contact. One lead is used as a common source contact, the other two are used as two separate drain contacts with independent current measurement. Thus two paths are formed with two dots in each path. Along both paths serial transport is observed at the triple points of the two corresponding dots. With four side gates a wide tunability is given. Thus the system can be tuned in and out of triple dot resonances. When all three dots come into resonance, quadruple points are formed with simultaneous transport along both paths. The data are analysed in combined two colour plots and compared to the charge detection showing sets of three different lines, one for each dot. This way the two path setup allows to investigate the transition from double dot physics to triple dot physics.

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

Energy Technology Data Exchange (ETDEWEB)

Niquet, Yann-Michel, E-mail: yniquet@cea.fr; Nguyen, Viet-Hung; Duchemin, Ivan [L-Sim, SP2M, UMR-E CEA/UJF-Grenoble 1, INAC, Grenoble (France); Triozon, François [CEA, LETI-MINATEC, Grenoble (France); Nier, Olivier; Rideau, Denis [ST Microelectronics, Crolles (France)

2014-02-07

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue that this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.

Investigation on photoluminescence quenching of CdSe/ZnS quantum dots by organic charge transporting materials

Directory of Open Access Journals (Sweden)

Yuqiu Qu

2015-12-01

Full Text Available The effect of different organic charge transporting materials on the photoluminescence of CdSe/ZnS core/shell quantum dots has been studied by means of steady-state and time-resolved photoluminescence spectroscopy. With an increase in concentration of the organic charge transporting material in the quantum dots solutions, the photoluminescence intensity of CdSe/ZnS quantum dots was quenched greatly and the fluorescence lifetime was shortened gradually. The quenching efficiency of CdSe/ZnS core/shell quantum dots decreased with increasing the oxidation potential of organic charge transporting materials. Based on the analysis, two pathways in the photoluminescence quenching process have been defined: static quenching and dynamic quenching. The dynamic quenching is correlated with hole transporting from quantum dots to the charge transporting materials.

Nonperturbative calculation of symmetry breaking in quantum field theory

OpenAIRE

Bender, Carl M.; Milton, Kimball A.

1996-01-01

A new version of the delta expansion is presented, which, unlike the conventional delta expansion, can be used to do nonperturbative calculations in a self-interacting scalar quantum field theory having broken symmetry. We calculate the expectation value of the scalar field to first order in delta, where delta is a measure of the degree of nonlinearity in the interaction term.

Towards a Room-Temperature Spin Quantum Bus in Diamond via Electron Photoionization, Transport, and Capture

Directory of Open Access Journals (Sweden)

M. W. Doherty

2016-11-01

Full Text Available Diamond is a proven solid-state platform for spin-based quantum technology. The nitrogen-vacancy center in diamond has been used to realize small-scale quantum information processing and quantum sensing under ambient conditions. A major barrier in the development of large-scale quantum information processing in diamond is the connection of nitrogen-vacancy spin registers by a quantum bus at room temperature. Given that diamond is expected to be an ideal spin transport material, the coherent transport of spin directly between the spin registers offers a potential solution. Yet, there has been no demonstration of spin transport in diamond due to difficulties in achieving spin injection and detection via conventional methods. Here, we exploit detailed knowledge of the paramagnetic defects in diamond to identify novel mechanisms to photoionize, transport, and capture spin-polarized electrons in diamond at room temperature. Having identified these mechanisms, we explore how they may be combined to realize an on-chip spin quantum bus.

Quantum-mechanical transport equation for atomic systems.

Science.gov (United States)

Berman, P. R.

1972-01-01

A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

Theoretical modelling of electron transport in InAs/GaAs quantum dot superlattices

Energy Technology Data Exchange (ETDEWEB)

Vukmirovic, Nenad; Ikonic, Zoran; Savic, Ivana; Indjin, Dragan; Harrison, Paul [School of Electronic and Electrical Engineering, University of Leeds, Leeds LS2 9JT (United Kingdom)

2006-07-01

A theoretical model describing the electron transport in InAs/GaAs quantum dot infrared photodetectors, modelled as ideal quantum dot superlattices, is presented. The carrier wave functions and energy levels were evaluated using the strain dependent 8-band k.p Hamiltonian and used to calculate all intra- and inter-period transition rates due to interaction with phonons and electromagnetic radiation. The interaction with longitudinal acoustic phonons and electromagnetic radiation was treated perturbatively within the framework of Fermi's golden rule, while the interaction with longitudinal optical phonons was considered taking into account their strong coupling to electrons. The populations of energy levels were then found from a system of rate equations, and the electron current in the superlattice was subsequently extracted. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Acceleration methods for assembly-level transport calculations

International Nuclear Information System (INIS)

Adams, Marvin L.; Ramone, Gilles

1995-01-01

A family acceleration methods for the iterations that arise in assembly-level transport calculations is presented. A single iteration in these schemes consists of a transport sweep followed by a low-order calculation which is itself a simplified transport problem. It is shown that a previously-proposed method fitting this description is unstable in two and three dimensions. It is presented a family of methods and shown that some members are unconditionally stable. (author). 8 refs, 4 figs, 4 tabs

Quantum dot transport in soil, plants, and insects

Energy Technology Data Exchange (ETDEWEB)

Al-Salim, Najeh [Industrial Research Ltd, P.O. Box 31310, Lower Hutt 5040 (New Zealand); Barraclough, Emma; Burgess, Elisabeth [New Zealand Institute for Plant and Food Research Ltd, Private Bag 92169, Victoria Street West, Auckland 1142 (New Zealand); Clothier, Brent, E-mail: brent.clothier@plantandfood.co.nz [New Zealand Institute for Plant and Food Research Ltd, Private Bag 11600, Manawatu Mail Centre, Palmerston North 4442 (New Zealand); Deurer, Markus; Green, Steve [New Zealand Institute for Plant and Food Research Ltd, Private Bag 11600, Manawatu Mail Centre, Palmerston North 4442 (New Zealand); Malone, Louise [New Zealand Institute for Plant and Food Research Ltd, Private Bag 92169, Victoria Street West, Auckland 1142 (New Zealand); Weir, Graham [Industrial Research Ltd, P.O. Box 31310, Lower Hutt 5040 (New Zealand)

2011-08-01

Environmental risk assessment of nanomaterials requires information not only on their toxicity to non-target organisms, but also on their potential exposure pathways. Here we report on the transport and fate of quantum dots (QDs) in the total environment: from soils, through their uptake into plants, to their passage through insects following ingestion. Our QDs are nanoparticles with an average particle size of 6.5 nm. Breakthrough curves obtained with CdTe/mercaptopropionic acid QDs applied to columns of top soil from a New Zealand organic apple orchard, a Hastings silt loam, showed there to be preferential flow through the soil's macropores. Yet the effluent recovery of QDs was just 60%, even after several pore volumes, indicating that about 40% of the influent QDs were filtered and retained by the soil column via some unknown exchange/adsorption/sequestration mechanism. Glycine-, mercaptosuccinic acid-, cysteine-, and amine-conjugated CdSe/ZnS QDs were visibly transported to a limited extent in the vasculature of ryegrass (Lolium perenne), onion (Allium cepa) and chrysanthemum (Chrysanthemum sp.) plants when cut stems were placed in aqueous QD solutions. However, they were not seen to be taken up at all by rooted whole plants of ryegrass, onion, or Arabidopsis thaliana placed in these solutions. Leafroller (Lepidoptera: Tortricidae) larvae fed with these QDs for two or four days, showed fluorescence along the entire gut, in their frass (larval feces), and, at a lower intensity, in their haemolymph. Fluorescent QDs were also observed and elevated cadmium levels detected inside the bodies of adult moths that had been fed QDs as larvae. These results suggest that exposure scenarios for QDs in the total environment could be quite complex and variable in each environmental domain. - Research highlights: {yields} Quantum dots are transported rapidly through soil but half were retained. {yields} Intact roots of plants did not take up quantum dots. Excised plants

Nonequilibrium Green function techniques applied to hot electron quantum transport

International Nuclear Information System (INIS)

Jauho, A.P.

1989-01-01

During the last few years considerable effort has been devoted to deriving quantum transport equations for semiconductors under extreme conditions (high electric fields, spatial quantization in one or two directions). Here we review the results obtained with nonequilibrium Green function techniques as formulated by Baym and Kadanoff, or by Keldysh. In particular, the following topics will be discussed: (i) Systematic approaches to reduce the transport equation governing the correlation function to a transport equation for the Wigner function; (ii) Approximations reducing the nonmarkovian quantum transport equation to a numerically tractable form, and results for model semiconductors; (iii) Recent progress in extending the formalism to inhomogeneous systems; and (iv) Nonequilibrium screening. In all sections we try to direct the reader's attention to points where the present understanding is (at best) incomplete, and indicate possible lines for future work. (orig.)

Calculating Casimir energies in renormalizable quantum field theory

International Nuclear Information System (INIS)

Milton, Kimball A.

2003-01-01

Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges were studied by several authors. Quite recently, Graham et al. have reexamined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well known that in two space dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general spatial dimension D not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for curved boundaries. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in D and in three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations

Transport anomalies and quantum criticality in electron-doped cuprate superconductors

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xu; Yu, Heshan; He, Ge; Hu, Wei; Yuan, Jie; Zhu, Beiyi [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Jin, Kui, E-mail: kuijin@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing 100190 (China)

2016-06-15

Highlights: • Electrical transport and its complementary thermal transport on electron-doped cuprates are reviewed. • The common features of electron-doped cuprates are sorted out and shown in the last figure. • The complex superconducting fluctuations and quantum fluctuations are distinguished. - Abstract: Superconductivity research is like running a marathon. Three decades after the discovery of high-T{sub c} cuprates, there have been mass data generated from transport measurements, which bring fruitful information. In this review, we give a brief summary of the intriguing phenomena reported in electron-doped cuprates from the aspect of electrical transport as well as the complementary thermal transport. We attempt to sort out common features of the electron-doped family, e.g. the strange metal, negative magnetoresistance, multiple sign reversals of Hall in mixed state, abnormal Nernst signal, complex quantum criticality. Most of them have been challenging the existing theories, nevertheless, a unified diagram certainly helps to approach the nature of electron-doped cuprates.

Nonlinearly-enhanced energy transport in many dimensional quantum chaos

KAUST Repository

Brambila, D. S.; Fratalocchi, Andrea

2013-01-01

By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. This problem has profound implications in many fields of science ranging from Anderson localization to time reversal of classical and quantum waves. We begin our analysis with a series of parallel numerical simulations, whose results show an unexpected and anomalous behavior. We tackle the problem by a fully analytical approach characterized by Lie groups and solitons theory, demonstrating the existence of a universal, nonlinearly-enhanced diffusion of the energy in the system, which is entirely sustained by soliton waves. Numerical simulations, performed with different models, show a perfect agreement with universal predictions. A realistic experiment is discussed in two dimensional dipolar Bose-Einstein-Condensates (BEC). Besides the obvious implications at the fundamental level, our results show that solitons can form the building block for the realization of new systems for the enhanced transport of matter.

Nonlinearly-enhanced energy transport in many dimensional quantum chaos

KAUST Repository

Brambila, D. S.

2013-08-05

By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. This problem has profound implications in many fields of science ranging from Anderson localization to time reversal of classical and quantum waves. We begin our analysis with a series of parallel numerical simulations, whose results show an unexpected and anomalous behavior. We tackle the problem by a fully analytical approach characterized by Lie groups and solitons theory, demonstrating the existence of a universal, nonlinearly-enhanced diffusion of the energy in the system, which is entirely sustained by soliton waves. Numerical simulations, performed with different models, show a perfect agreement with universal predictions. A realistic experiment is discussed in two dimensional dipolar Bose-Einstein-Condensates (BEC). Besides the obvious implications at the fundamental level, our results show that solitons can form the building block for the realization of new systems for the enhanced transport of matter.

Non-adiabatic quantum state preparation and quantum state transport in chains of Rydberg atoms

Science.gov (United States)

Ostmann, Maike; Minář, Jiří; Marcuzzi, Matteo; Levi, Emanuele; Lesanovsky, Igor

2017-12-01

Motivated by recent progress in the experimental manipulation of cold atoms in optical lattices, we study three different protocols for non-adiabatic quantum state preparation and state transport in chains of Rydberg atoms. The protocols we discuss are based on the blockade mechanism between atoms which, when excited to a Rydberg state, interact through a van der Waals potential, and rely on single-site addressing. Specifically, we discuss protocols for efficient creation of an antiferromagnetic GHZ state, a class of matrix product states including a so-called Rydberg crystal and for the state transport of a single-qubit quantum state between two ends of a chain of atoms. We identify system parameters allowing for the operation of the protocols on timescales shorter than the lifetime of the Rydberg states while yielding high fidelity output states. We discuss the effect of positional disorder on the resulting states and comment on limitations due to other sources of noise such as radiative decay of the Rydberg states. The proposed protocols provide a testbed for benchmarking the performance of quantum information processing platforms based on Rydberg atoms.

Quantum maximum-entropy principle for closed quantum hydrodynamic transport within a Wigner function formalism

International Nuclear Information System (INIS)

Trovato, M.; Reggiani, L.

2011-01-01

By introducing a quantum entropy functional of the reduced density matrix, the principle of quantum maximum entropy is asserted as fundamental principle of quantum statistical mechanics. Accordingly, we develop a comprehensive theoretical formalism to construct rigorously a closed quantum hydrodynamic transport within a Wigner function approach. The theoretical formalism is formulated in both thermodynamic equilibrium and nonequilibrium conditions, and the quantum contributions are obtained by only assuming that the Lagrange multipliers can be expanded in powers of (ℎ/2π) 2 . In particular, by using an arbitrary number of moments, we prove that (1) on a macroscopic scale all nonlocal effects, compatible with the uncertainty principle, are imputable to high-order spatial derivatives, both of the numerical density n and of the effective temperature T; (2) the results available from the literature in the framework of both a quantum Boltzmann gas and a degenerate quantum Fermi gas are recovered as a particular case; (3) the statistics for the quantum Fermi and Bose gases at different levels of degeneracy are explicitly incorporated; (4) a set of relevant applications admitting exact analytical equations are explicitly given and discussed; (5) the quantum maximum entropy principle keeps full validity in the classical limit, when (ℎ/2π)→0.

Parallel Transport Quantum Logic Gates with Trapped Ions.

Science.gov (United States)

de Clercq, Ludwig E; Lo, Hsiang-Yu; Marinelli, Matteo; Nadlinger, David; Oswald, Robin; Negnevitsky, Vlad; Kienzler, Daniel; Keitch, Ben; Home, Jonathan P

2016-02-26

We demonstrate single-qubit operations by transporting a beryllium ion with a controlled velocity through a stationary laser beam. We use these to perform coherent sequences of quantum operations, and to perform parallel quantum logic gates on two ions in different processing zones of a multiplexed ion trap chip using a single recycled laser beam. For the latter, we demonstrate individually addressed single-qubit gates by local control of the speed of each ion. The fidelities we observe are consistent with operations performed using standard methods involving static ions and pulsed laser fields. This work therefore provides a path to scalable ion trap quantum computing with reduced requirements on the optical control complexity.

Performance test of multicomponent quantum mechanical calculation with polarizable continuum model for proton chemical shift.

Science.gov (United States)

Kanematsu, Yusuke; Tachikawa, Masanori

2015-05-21

Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.

Electron stopping powers for transport calculations

International Nuclear Information System (INIS)

Berger, M.J.

1988-01-01

The reliability of radiation transport calculations depends on the accuracy of the input cross sections. Therefore, it is essential to review and update the cross sections from time to time. Even though the main interest of the author's group at NBS is in transport calculations and their applications, the group spends almost as much time on the analysis and preparation of cross sections as on the development of transport codes. Stopping powers, photon attenuation coefficients, bremsstrahlung cross sections, and elastic-scattering cross sections in recent years have claimed attention. This chapter deals with electron stopping powers (with emphasis on collision stopping powers), and reviews the state of the art as reflected by Report 37 of the International Commission on Radiation Units and Measurements

Three dimensions transport calculations for PWR core

International Nuclear Information System (INIS)

Richebois, E.

2000-01-01

The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

Controlling chaos-assisted directed transport via quantum resonance.

Science.gov (United States)

Tan, Jintao; Zou, Mingliang; Luo, Yunrong; Hai, Wenhua

2016-06-01

We report on the first demonstration of chaos-assisted directed transport of a quantum particle held in an amplitude-modulated and tilted optical lattice, through a resonance-induced double-mean displacement relating to the true classically chaotic orbits. The transport velocity is controlled by the driving amplitude and the sign of tilt, and also depends on the phase of the initial state. The chaos-assisted transport feature can be verified experimentally by using a source of single atoms to detect the double-mean displacement one by one, and can be extended to different scientific fields.

Controlling chaos-assisted directed transport via quantum resonance

Energy Technology Data Exchange (ETDEWEB)

Tan, Jintao; Zou, Mingliang; Luo, Yunrong; Hai, Wenhua, E-mail: whhai2005@aliyun.com [Department of Physics and Key Laboratory of Low-dimensional Quantum Structures and Quantum Control of Ministry of Education, Hunan Normal University, Changsha 410081, China and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University, Changsha 410081 (China)

2016-06-15

We report on the first demonstration of chaos-assisted directed transport of a quantum particle held in an amplitude-modulated and tilted optical lattice, through a resonance-induced double-mean displacement relating to the true classically chaotic orbits. The transport velocity is controlled by the driving amplitude and the sign of tilt, and also depends on the phase of the initial state. The chaos-assisted transport feature can be verified experimentally by using a source of single atoms to detect the double-mean displacement one by one, and can be extended to different scientific fields.

Radiation transport calculation methods in BNCT

International Nuclear Information System (INIS)

Koivunoro, H.; Seppaelae, T.; Savolainen, S.

2000-01-01

Boron neutron capture therapy (BNCT) is used as a radiotherapy for malignant brain tumours. Radiation dose distribution is necessary to determine individually for each patient. Radiation transport and dose distribution calculations in BNCT are more complicated than in conventional radiotherapy. Total dose in BNCT consists of several different dose components. The most important dose component for tumour control is therapeutic boron dose D B . The other dose components are gamma dose D g , incident fast neutron dose D f ast n and nitrogen dose D N . Total dose is a weighted sum of the dose components. Calculation of neutron and photon flux is a complex problem and requires numerical methods, i.e. deterministic or stochastic simulation methods. Deterministic methods are based on the numerical solution of Boltzmann transport equation. Such are discrete ordinates (SN) and spherical harmonics (PN) methods. The stochastic simulation method for calculation of radiation transport is known as Monte Carlo method. In the deterministic methods the spatial geometry is partitioned into mesh elements. In SN method angular integrals of the transport equation are replaced with weighted sums over a set of discrete angular directions. Flux is calculated iteratively for all these mesh elements and for each discrete direction. Discrete ordinates transport codes used in the dosimetric calculations are ANISN, DORT and TORT. In PN method a Legendre expansion for angular flux is used instead of discrete direction fluxes, land the angular dependency comes a property of vector function space itself. Thus, only spatial iterations are required for resulting equations. A novel radiation transport code based on PN method and tree-multigrid technique (TMG) has been developed at VTT (Technical Research Centre of Finland). Monte Carlo method solves the radiation transport by randomly selecting neutrons and photons from a prespecified boundary source and following the histories of selected particles

Noise spectrum of quantum transport through double quantum dots: Renormalization and non-Markovian effects

Directory of Open Access Journals (Sweden)

Pengqin Shi

2016-09-01

Full Text Available Based on the time-nonlocal particle number-resolved master equation, we investigate the sequential electron transport through the interacting double quantum dots. Our calculations show that there exists the effect of energy renormalization in the dispersion of the bath interaction spectrum and it is sensitive to the the bandwidth of the bath. This effect would strongly affect the stationary current and its zero-frequency shot noise for weak inter-dot coherent coupling strength, but for strong inter-dot coupling regime, it is negligible due to the strong intrinsic Rabi coherent dynamics. Moreover, the possible observable effects of the energy renormalization in the noise spectrum are also investigated through the Rabi coherence signal. Finally, the non-Markovian effect is manifested in the finite-frequency noise spectrum with the appearance of quasisteps, and the magnitude of these quasisteps are modified by the dispersion function.

Quantum transport in carbon nanotubes

DEFF Research Database (Denmark)

Laird, Edward A.; Kuemmeth, Ferdinand; Steele, Gary A.

2015-01-01

Carbon nanotubes are a versatile material in which many aspects of condensed matter physics come together. Recent discoveries, enabled by sophisticated fabrication, have uncovered new phenomena that completely change our understanding of transport in these devices, especially the role of the spin...... blockade. This can be exploited to read out spin and valley qubits, and to measure the decay of these states through coupling to nuclear spins and phonons. A second unique property of carbon nanotubes is that the combination of valley freedom and electron-electron interactions in one dimension strongly...... and valley degrees of freedom. This review describes the modern understanding of transport through nanotube devices. Unlike conventional semiconductors, electrons in nanotubes have two angular momentum quantum numbers, arising from spin and from valley freedom. We focus on the interplay between the two...

Quantum chemical calculations of using density functional theory ...

Indian Academy of Sciences (India)

K RACKESH JAWAHER

2018-02-15

Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

Transport efficiency in open quantum systems with static and dynamical disorder

Science.gov (United States)

Zhang, Yang; Celardo, G. Luca; Borgonovi, Fausto; Kaplan, Lev

2017-12-01

We study, under very general conditions and in a variety of geometries, quantum enhancement of transport in open systems. Both static disorder and dephasing associated with dynamical disorder (or finite temperature) are fully included in the analysis. We show that quantum coherence effects may significantly enhance transport in open quantum systems even in the semiclassical regime (where the decoherence rate is greater than the inter-site hopping amplitude), as long as the static disorder is sufficiently strong. When the strengths of static and dynamical disorder are fixed, there is an optimal opening strength at which the coherent transport enhancement is optimized. Analytic results are obtained in two simple paradigmatic tight-binding models of large systems: the linear chain and the fully connected network. The physical behavior is also reflected, for example, in the FMO photosynthetic complex, which may be viewed as being intermediate between these paradigmatic models. We furthermore show that a nonzero dephasing rate assists transport in an open linear chain when the disorder strength exceeds a critical value, and obtain this critical disorder strength as a function of the degree of opening.

Quantum mechanical calculations to chemical accuracy

Science.gov (United States)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Quantum Monte Carlo calculations of light nuclei

International Nuclear Information System (INIS)

Pandharipande, V. R.

1999-01-01

Quantum Monte Carlo methods provide an essentially exact way to calculate various properties of nuclear bound, and low energy continuum states, from realistic models of nuclear interactions and currents. After a brief description of the methods and modern models of nuclear forces, we review the results obtained for all the bound, and some continuum states of up to eight nucleons. Various other applications of the methods are reviewed along with future prospects

Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

Science.gov (United States)

Halverson, Thomas; Poirier, Bill

2015-03-01

'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

Pseudopotential-based electron quantum transport: Theoretical formulation and application to nanometer-scale silicon nanowire transistors

Energy Technology Data Exchange (ETDEWEB)

Fang, Jingtian, E-mail: jingtian.fang@utdallas.edu; Vandenberghe, William G.; Fu, Bo; Fischetti, Massimo V. [Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080 (United States)

2016-01-21

We present a formalism to treat quantum electronic transport at the nanometer scale based on empirical pseudopotentials. This formalism offers explicit atomistic wavefunctions and an accurate band structure, enabling a detailed study of the characteristics of devices with a nanometer-scale channel and body. Assuming externally applied potentials that change slowly along the electron-transport direction, we invoke the envelope-wavefunction approximation to apply the open boundary conditions and to develop the transport equations. We construct the full-band open boundary conditions (self-energies of device contacts) from the complex band structure of the contacts. We solve the transport equations and present the expressions required to calculate the device characteristics, such as device current and charge density. We apply this formalism to study ballistic transport in a gate-all-around (GAA) silicon nanowire field-effect transistor with a body-size of 0.39 nm, a gate length of 6.52 nm, and an effective oxide thickness of 0.43 nm. Simulation results show that this device exhibits a subthreshold slope (SS) of ∼66 mV/decade and a drain-induced barrier-lowering of ∼2.5 mV/V. Our theoretical calculations predict that low-dimensionality channels in a 3D GAA architecture are able to meet the performance requirements of future devices in terms of SS swing and electrostatic control.

Development of Monte Carlo decay gamma-ray transport calculation system

Energy Technology Data Exchange (ETDEWEB)

Sato, Satoshi [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment; Kawasaki, Nobuo [Fujitsu Ltd., Tokyo (Japan); Kume, Etsuo [Japan Atomic Energy Research Inst., Center for Promotion of Computational Science and Engineering, Tokai, Ibaraki (Japan)

2001-06-01

In the DT fusion reactor, it is critical concern to evaluate the decay gamma-ray biological dose rates after the reactor shutdown exactly. In order to evaluate the decay gamma-ray biological dose rates exactly, three dimensional Monte Carlo decay gamma-ray transport calculation system have been developed by connecting the three dimensional Monte Carlo particle transport calculation code and the induced activity calculation code. The developed calculation system consists of the following four functions. (1) The operational neutron flux distribution is calculated by the three dimensional Monte Carlo particle transport calculation code. (2) The induced activities are calculated by the induced activity calculation code. (3) The decay gamma-ray source distribution is obtained from the induced activities. (4) The decay gamma-rays are generated by using the decay gamma-ray source distribution, and the decay gamma-ray transport calculation is conducted by the three dimensional Monte Carlo particle transport calculation code. In order to reduce the calculation time drastically, a biasing system for the decay gamma-ray source distribution has been developed, and the function is also included in the present system. In this paper, the outline and the detail of the system, and the execution example are reported. The evaluation for the effect of the biasing system is also reported. (author)

Quantum transport in the FMO photosynthetic light-harvesting complex.

Science.gov (United States)

Karafyllidis, Ioannis G

2017-06-01

The very high light-harvesting efficiency of natural photosynthetic systems in conjunction with recent experiments, which showed quantum-coherent energy transfer in photosynthetic complexes, raised questions regarding the presence of non-trivial quantum effects in photosynthesis. Grover quantum search, quantum walks, and entanglement have been investigated as possible effects that lead to this efficiency. Here we explain the near-unit photosynthetic efficiency without invoking non-trivial quantum effects. Instead, we use non-equilibrium Green's functions, a mesoscopic method used to study transport in nano-conductors to compute the transmission function of the Fenna-Matthews-Olson (FMO) complex using an experimentally derived exciton Hamiltonian. The chlorosome antenna and the reaction center play the role of input and output contacts, connected to the FMO complex. We show that there are two channels for which the transmission is almost unity. Our analysis also revealed a dephasing-driven regulation mechanism that maintains the efficiency in the presence of varying dephasing potentials.

Accurate quantum calculations of the reaction rates for H/D+ CH4

NARCIS (Netherlands)

Harrevelt, R. van; Nyman, G.; Manthe, U.

2007-01-01

In previous work [T. Wu, H. J. Werner, and U. Manthe, Science 306, 2227 (2004)], accurate quantum reaction rate calculations of the rate constant for the H+CH4 -> CH3+H-2 reaction have been presented. Both the electronic structure calculations and the nuclear dynamics calculations are converged with

Low field Monte-Carlo calculations in heterojunctions and quantum wells

NARCIS (Netherlands)

Hall, van P.J.; Rooij, de R.; Wolter, J.H.

1990-01-01

We present results of low-field Monte-Carlo calculations and compare them with experimental results. The negative absolute mobility of minority electrons in p-type quantum wells, as found in recent experiments, is described quite well.

Advances in computational methods for Quantum Field Theory calculations

NARCIS (Netherlands)

Ruijl, B.J.G.

2017-01-01

In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*

A calculational scheme for nonequilibrium quantum field system

International Nuclear Information System (INIS)

Yamanaka, Y.

1991-01-01

A new calculational scheme is presented for interacting nonequi-librium time dependent quantum field systems within the framework of thermo field dynamics (TFD), taking account of the fact that the thermal vacuum should go through many inequivalent state vector spaces. A para-meter parametrizing various state vector spaces has to be introduced and plays a role of new time-variable. Thus we have double-time TFD. The 2 requirements in this double-time TFD are imposed to establish a quasi-particle picture to get an attainable scheme of perturbative calculation : the existence of the spectral representation for the full propagator and the diagonalization of the quasi-particle Hamiltonian. The 1st condition turns out to amount to the existence of local-time tempera-ture. The 2nd condition leads to the master equation for the number density. This formalism is applied to high-energy heavy ion collision process. The very fundamental question is then how the thermodynamical properties such as heat and temperature appear in such an isolated system. This double-time TFD, suitable for isolated thermal systems of quantum fields, can handle the situation from the beginning of the process. (author). 24 refs.; 1 fig

Hybrid quantum-classical modeling of quantum dot devices

Science.gov (United States)

Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas

2017-11-01

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Science.gov (United States)

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Classical and quantum transport through entropic barriers modeled by hardwall hyperboloidal constrictions

International Nuclear Information System (INIS)

Hales, R.; Waalkens, H.

2009-01-01

We study the quantum transport through entropic barriers induced by hardwall constrictions of hyperboloidal shape in two and three spatial dimensions. Using the separability of the Schroedinger equation and the classical equations of motion for these geometries, we study in detail the quantum transmission probabilities and the associated quantum resonances, and relate them to the classical phase structures which govern the transport through the constrictions. These classical phase structures are compared to the analogous structures which, as has been shown only recently, govern reaction type dynamics in smooth systems. Although the systems studied in this paper are special due their separability they can be taken as a guide to study entropic barriers resulting from constriction geometries that lead to non-separable dynamics.

Pseudopotentials for quantum-Monte-Carlo-calculations

International Nuclear Information System (INIS)

Burkatzki, Mark Thomas

2008-01-01

The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)

Quantum statistical effects in the mass transport of interstitial solutes in a crystalline solid

Science.gov (United States)

Woo, C. H.; Wen, Haohua

2017-09-01

The impact of quantum statistics on the many-body dynamics of a crystalline solid at finite temperatures containing an interstitial solute atom (ISA) is investigated. The Mori-Zwanzig theory allows the many-body dynamics of the crystal to be formulated and solved analytically within a pseudo-one-particle approach using the Langevin equation with a quantum fluctuation-dissipation relation (FDR) based on the Debye model. At the same time, the many-body dynamics is also directly solved numerically via the molecular dynamics approach with a Langevin heat bath based on the quantum FDR. Both the analytical and numerical results consistently show that below the Debye temperature of the host lattice, quantum statistics significantly impacts the ISA transport properties, resulting in major departures from both the Arrhenius law of diffusion and the Einstein-Smoluchowski relation between the mobility and diffusivity. Indeed, we found that below one-third of the Debye temperature, effects of vibrations on the quantum mobility and diffusivity are both orders-of-magnitude larger and practically temperature independent. We have shown that both effects have their physical origin in the athermal lattice vibrations derived from the phonon ground state. The foregoing theory is tested in quantum molecular dynamics calculation of mobility and diffusivity of interstitial helium in bcc W. In this case, the Arrhenius law is only valid in a narrow range between ˜300 and ˜700 K. The diffusivity becomes temperature independent on the low-temperature side while increasing linearly with temperature on the high-temperature side.

Quantum transport through organic molecules

International Nuclear Information System (INIS)

Maiti, Santanu K.

2007-01-01

We investigate the electronic transport for the model of benzene-1, 4-dithiolate (BDT) molecule and some other geometric models of benzene molecule attached with two semi-infinite metallic electrodes by the use of Green's function technique. An analytic approach for the electronic transport through the molecular bridges is presented, based on the tight-binding model. Transport of electrons in such molecular bridges is strongly affected by the geometry of the molecules and their coupling strength with the electrodes. Conductance (g) shows resonance peaks associated with the molecular energy eigenstates. In the weak molecule-to-electrodes coupling limit current (I) passing through the molecules shows staircase-like behavior with sharp steps, while, it varies quite continuously in the limit of strong molecular coupling with the applied bias voltage (V). In presence of the transverse magnetic field conductance gives oscillatory behavior with flux φ, threaded by the molecular ring, showing φ 0 ( = ch/e) flux-quantum periodicity. Though conductance changes with the application of transverse magnetic field, but the current-voltage characteristics remain same in presence of this magnetic field for these molecular bridge systems

Numerical calculations in elementary quantum mechanics using Feynman path integrals

International Nuclear Information System (INIS)

Scher, G.; Smith, M.; Baranger, M.

1980-01-01

We show that it is possible to do numerical calculations in elementary quantum mechanics using Feynman path integrals. Our method involves discretizing both time and space, and summing paths through matrix multiplication. We give numerical results for various one-dimensional potentials. The calculations of energy levels and wavefunctions take approximately 100 times longer than with standard methods, but there are other problems for which such an approach should be more efficient

Statistics of Monte Carlo methods used in radiation transport calculation

International Nuclear Information System (INIS)

Datta, D.

2009-01-01

Radiation transport calculation can be carried out by using either deterministic or statistical methods. Radiation transport calculation based on statistical methods is basic theme of the Monte Carlo methods. The aim of this lecture is to describe the fundamental statistics required to build the foundations of Monte Carlo technique for radiation transport calculation. Lecture note is organized in the following way. Section (1) will describe the introduction of Basic Monte Carlo and its classification towards the respective field. Section (2) will describe the random sampling methods, a key component of Monte Carlo radiation transport calculation, Section (3) will provide the statistical uncertainty of Monte Carlo estimates, Section (4) will describe in brief the importance of variance reduction techniques while sampling particles such as photon, or neutron in the process of radiation transport

Practical calculations of quantum breakup cross sections

International Nuclear Information System (INIS)

McCurdy, C. W.; Rescigno, T. N.

2000-01-01

The Schroedinger equation is solved numerically using the method of exterior complex scaling for several models of the breakup of an atom by electron impact. Using the accurate wave functions thereby obtained for these model problems, several well-known integral expressions for quantum-mechanical breakup amplitudes are tested. It is shown that some formally correct integral expressions for the breakup amplitudes can yield numerically unstable or poorly convergent results. Calculations are presented for a case with simple exponential potentials and a case in which a metastable state of the target, analogous to an autoionizing state, can decay into the breakup channel. For cases involving only short-range (non-Coulomb) interactions, alternative expressions can be found that are stable in calculations of practical scale. (c) 2000 The American Physical Society

Predicted phototoxicities of carbon nano-material by quantum mechanical calculations

Science.gov (United States)

The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and single-walled carbon nanotubes). This model is based on the quantum mechanical (ab initio) calculations on these carbon-based materials and compa...

I-V characteristic of electronic transport through a quantum dot chain: The role of antiresonance

International Nuclear Information System (INIS)

Liu Yu; Zheng Yisong; Gong Weijiang; Lue Tianquan

2006-01-01

The I-V spectrum of electronic transport through a quantum dot chain is calculated by means of the nonequilibrium Green function technique. In such a system, two arbitrary quantum dots are connected with two electron reservoirs through leads. When the dot-lead coupling is very weak, a series of discrete resonant peaks in electron transmission function cause staircase-like I-V characteristic. On the contrary, in the relatively strong dot-lead coupling regime, stairs in the I-V spectrum due to resonance vanish. However, when there are some dangling quantum dots in the chain outside two leads, the antiresonance which corresponds to the zero points of electron transmission function brings about novel staircase characteristic in the I-V spectrum. Moreover, two features in the I-V spectrum arising from the antiresonance are pointed out, which are significant for possible device applications. One is the multiple negative differential conductance regions, and another is regarding to create a highly spin-polarized current through the quantum dot chain by the interplay of the resonance and antiresonance. Finally, we focus on the role that the many-body effect plays on the antiresonance. Our result is that the antiresonance remains when the electron interaction is considered to the second order approximation

Spin-dependent quantum transport in nanoscaled geometries

Science.gov (United States)

Heremans, Jean J.

2011-10-01

We discuss experiments where the spin degree of freedom leads to quantum interference phenomena in the solid-state. Under spin-orbit interactions (SOI), spin rotation modifies weak-localization to weak anti-localization (WAL). WAL's sensitivity to spin- and phase coherence leads to its use in determining the spin coherence lengths Ls in materials, of importance moreover in spintronics. Using WAL we measure the dependence of Ls on the wire width w in narrow nanolithographic ballistic InSb wires, ballistic InAs wires, and diffusive Bi wires with surface states with Rashba-like SOI. In all three systems we find that Ls increases with decreasing w. While theory predicts the increase for diffusive wires with linear (Rashba) SOI, we experimentally conclude that the increase in Ls under dimensional confinement may be more universal, with consequences for various applications. Further, in mesoscopic ring geometries on an InAs/AlGaSb 2D electron system (2DES) we observe both Aharonov-Bohm oscillations due to spatial quantum interference, and Altshuler-Aronov-Spivak oscillations due to time-reversed paths. A transport formalism describing quantum coherent networks including ballistic transport and SOI allows a comparison of spin- and phase coherence lengths extracted for such spatial- and temporal-loop quantum interference phenomena. We further applied WAL to study the magnetic interactions between a 2DES at the surface of InAs and local magnetic moments on the surface from rare earth (RE) ions (Gd3+, Ho3+, and Sm3+). The magnetic spin-flip rate carries information about magnetic interactions. Results indicate that the heavy RE ions increase the SOI scattering rate and the spin-flip rate, the latter indicating magnetic interactions. Moreover Ho3+ on InAs yields a spin-flip rate with an unusual power 1/2 temperature dependence, possibly characteristic of a Kondo system. We acknowledge funding from DOE (DE-FG02-08ER46532).

Transport Studies of Quantum Magnetism: Physics and Methods

Energy Technology Data Exchange (ETDEWEB)

Lee, Minhyea [Univ. of Colorado, Boulder, CO (United States)

2017-03-30

The main goal of this project was to understand novel ground states of spin systems probed by thermal and electrical transport measurements. They are well-suited to characterize the nature of low-energy excitations as unique property of the ground state. More specifically, it was aimed to study the transverse electrical conductivity in the presence of non-collinear and non-coplanar spin ordering and the effects of gauge field as well as novel spin excitations as a coherent heat transport channel in insulating quantum magnets. Most of works done during the grant period focused on these topics. As a natural extension of the project's initial goals, the scope was broadened to include transport studies on the spin systems with strong spin-orbit coupling. One particular focus was an exploration of systems with strong magnetic anisotropy combined with non-trivial spin configuration. Magnetic anisotropy is directly related to implement the non-collinear spin ordering to the existing common geometry of planar devices and thus poses a significant potential. Work in this direction includes the comparison of the topological Hall signal under hydrostatic pressure and chemical doping, as well as the angular dependence dependence of the non-collinear spin ordered phase and their evolution up on temperature and field strength. Another focus was centered around the experimental identification of spin-originated heat carrying excitation in quasi two dimensional honeycomb lattice, where Kitaev type of quantum spin liquid phase is expected to emerge. In fact, when its long range magnetic order is destroyed by the applied field, we discovered anomalously large enhancement of thermal conductivity, for which proximate Kitaev excitations in field-induced spin liquid state are responsible for. This work, combined with further investigations in materials in the similar class may help establish the experimental characterization of new quantum spin liquid and their unique low energy

Theoretical investigation of the electronic structure and quantum transport in the graphene–C(111) diamond surface system

International Nuclear Information System (INIS)

Selli, Daniele; Baburin, Igor; Leoni, Stefano; Seifert, Gotthard; Zhu, Zhen; Tománek, David

2013-01-01

We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp 3 carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene–diamond system as a viable candidate for electronic nanodevices. (paper)

Analytic and numerical calculations of quantum synchrotron spectra from relativistic electron distributions

International Nuclear Information System (INIS)

Brainerd, J.J.; Petrosian, V.

1987-01-01

Calculations are performed numerically and analytically of synchrotron spectra for thermal and power-law electron distributions using the single-particle synchrotron power spectrum derived from quantum electrodynamics. It is found that the photon energy at which quantum effects appear is proportional to temperature and independent of field strength for thermal spectra; quantum effects introduce an exponential roll-off away from the classical spectra. For power law spectra, the photon energy at which quantum effects appear is inversely proportional to the magnetic field strength; quantum effects produce a steeper power law than is found classically. The results are compared with spectra derived from the classical power spectrum with an energy cutoff ensuring conservation of energy. It is found that an energy cutoff is generally an inadequate approximation of quantum effects for low photon energies and for thermal spectra, but gives reasonable results for high-energy emission from power-law electron distributions. 17 references

The reaction rate for dissociative adsorption of N-2 on stepped Ru(0001): Six-dimensional quantum calculations

DEFF Research Database (Denmark)

van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet

2005-01-01

Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential...

Sn transport calculations on vector and parallel processors

International Nuclear Information System (INIS)

Rhoades, W.A.; Childs, R.L.

1987-01-01

The transport of radiation from the source to the location of people or equipment gives rise to some of the most challenging of calculations. A problem may involve as many as a billion unknowns, each evaluated several times to resolve interdependence. Such calculations run many hours on a Cray computer, and a typical study involves many such calculations. This paper will discuss the steps taken to vectorize the DOT code, which solves transport problems in two space dimensions (2-D); the extension of this code to 3-D; and the plans for extension to parallel processors

General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

Science.gov (United States)

Zhou, Chenyi; Guo, Hong

2017-01-01

We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

Transport and collective radiance in a basic quantum chiral optical model

Science.gov (United States)

Kornovan, D. F.; Petrov, M. I.; Iorsh, I. V.

2017-09-01

In our work, we theoretically study the dynamics of a single excitation in a one-dimensional array of two-level systems, which are chirally coupled through a single mode waveguide. The chirality is achieved owing to a strong optical spin-locking effect, which in an ideal case gives perfect unidirectional excitation transport. We obtain a simple analytical solution for a single excitation dynamics in the Markovian limit, which directly shows the tolerance of the system with respect to the fluctuations of emitters position. We also show that the Dicke state, which is well known to be superradiant, has twice lower emission rate in the case of unidirectional quantum interaction. Our model is supported and verified with the numerical computations of quantum emitters coupled via surface plasmon modes in a metallic nanowire. The obtained results are based on a very general model and can be applied to any chirally coupled system that gives a new outlook on quantum transport in chiral nanophotonics.

Transport in constricted quantum Hall systems: beyond the Kane-Fisher paradigm

International Nuclear Information System (INIS)

Lal, Siddhartha

2007-08-01

A simple model of edge transport in a constricted quantum Hall system with a lowered local fi lling factor is studied. The current backscattered from the constriction is explained from a matching of the properties of the edge-current excitations in the constriction (ν 2 ) and bulk (ν 1 ) regions. We develop a hydrodynamic theory for bosonic edge modes inspired by this model, stressing the importance of boundary conditions in elucidating the nature of current transport. By invoking a generalised quasiparticle-quasihole symmetry of the quantum Hall circuit system, we fi nd that a competition between two tunneling process determines the fate of the low-bias transmission conductance. A novel generalisation of the Kane-Fisher quantum impurity model is found, describing transitions from a weak-coupling theory at partial transmission to strong- coupling theories for perfect transmission and reflection as well as a new symmetry dictated fixed point. These results provide satisfactory explanations for recent experimental results at fi lling-factors of 1/3 and 1. (author)

Quantum transport in III-V-semiconductor nanocolumns; Quantentransport in III-V-Halbleiternanosaeulen

Energy Technology Data Exchange (ETDEWEB)

Wensorra, Jakob

2009-03-20

The goal of this work has been to investigate und understand the electronic transport properties of vertical GaAs/AlAs nanocolumn resonant tunneling diodes (RTDs) and field effect transistors (RTTs) as well as of vertical InAs nanocolumn phase interference diodes. Besides the fabrication and electrical characterization of the devices, numerical calculations, simulations and quantum transport models represent the second important part of the work. GaAs/AlAs and InAs nanocolumns with lateral dimensions down to 30 nm have been processed by top-down approach. Room temperature DC electrical measurements on the nano-RTDs show a distinct negative differential resistance in the I-V characteristics for devices down to 30 nm lateral dimension. The miniaturization of the RTDs leads to the degradation of the transport properties, especially of the peak to valley current ratio (PVR), due to the increased surface scattering. Apart from the main current peak, new substructures can be observed in the I-V characteristics. These are shoulder like features for columns with diameters between 80 nm and 100 nm but become clear peaks when the column diameters are in the 55-75 nm range. For sub-65 nm column lateral dimensions, a strong increase of the PVR and a sharp single peak is observed. A local maximum of the PVR of 3 is reached for columns with 50 nm diameter. The sub-40 nm devices show only space charge limited currents in the I-V characteristics. This behavior can be shifted to smaller or larger diameters by increasing or reduction of the channel doping. For the smallest nanocolumns the lateral quantum confinement, caused by the low dimensionality of the system, leads to the formation of a 3D quantum-point-contact (QPC) in front of the DBQW structure. The quantization in this QPC depends on the column diameter and for a 50 nm column it exceeds the room temperature thermal broadening of the Fermi distribution function of about 25 meV. The measurements of the nano-RTTs indicate a

Discrete-ordinates electron transport calculations using standard neutron transport codes

International Nuclear Information System (INIS)

Morel, J.E.

1979-01-01

The primary purpose of this work was to develop a method for using standard neutron transport codes to perform electron transport calculations. The method is to develop approximate electron cross sections which are sufficiently well-behaved to be treated with standard S/sub n/ methods, but which nonetheless yield flux solutions which are very similar to the exact solutions. The main advantage of this approach is that, once the approximate cross sections are constructed, their multigroup Legendre expansion coefficients can be calculated and input to any standard S/sub n/ code. Discrete-ordinates calculations were performed to determine the accuracy of the flux solutions for problems corresponding to 1.0-MeV electrons incident upon slabs of aluminum and gold. All S/sub n/ calculations were compared with similar calculations performed with an electron Monte Carlo code, considered to be exact. In all cases, the discrete-ordinates solutions for integral flux quantities (i.e., scalar flux, energy deposition profiles, etc.) are generally in agreement with the Monte Carlo solutions to within approximately 5% or less. The central conclusion is that integral electron flux quantities can be efficiently and accurately calculated using standard S/sub n/ codes in conjunction with approximate cross sections. Furthermore, if group structures and approximate cross section construction are optimized, accurate differential flux energy spectra may also be obtainable without having to use an inordinately large number of energy groups. 1 figure

Quantum Transmission Conditions for Diffusive Transport in Graphene with Steep Potentials

Science.gov (United States)

Barletti, Luigi; Negulescu, Claudia

2018-05-01

We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a strip of vanishing width on a macroscopic scale, such strip is viewed as a quantum interface that couples the classical regions at its left and right sides. In the two classical regions, where the potential is assumed to be smooth, electron and hole transport is described in terms of semiclassical kinetic equations. The diffusive limit of the kinetic model is derived by means of a Hilbert expansion and a boundary layer analysis, and consists of drift-diffusion equations in the classical regions, coupled by quantum diffusive transmission conditions through the interface. The boundary layer analysis leads to the discussion of a four-fold Milne (half-space, half-range) transport problem.

Transport properties of a Kondo dot with a larger side-coupled noninteracting quantum dot

International Nuclear Information System (INIS)

Liu, Y S; Fan, X H; Xia, Y J; Yang, X F

2008-01-01

We investigate theoretically linear and nonlinear quantum transport through a smaller quantum dot in a Kondo regime connected to two leads in the presence of a larger side-coupled noninteracting quantum dot, without tunneling coupling to the leads. To do this we employ the slave boson mean field theory with the help of the Keldysh Green's function at zero temperature. The numerical results show that the Kondo conductance peak may develop multiple resonance peaks and multiple zero points in the conductance spectrum owing to constructive and destructive quantum interference effects when the energy levels of the large side-coupled noninteracting dot are located in the vicinity of the Fermi level in the leads. As the coupling strength between two quantum dots increases, the tunneling current through the quantum device as a function of gate voltage applied across the two leads is suppressed. The spin-dependent transport properties of two parallel coupled quantum dots connected to two ferromagnetic leads are also investigated. The numerical results show that, for the parallel configuration, the spin current or linear spin differential conductance are enhanced when the polarization strength in the two leads is increased

Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

Energy Technology Data Exchange (ETDEWEB)

Muender, Wolfgang

2011-09-28

involving a Kondo exciton and population switching in quantum dots. It turns out that both phenomena rely on the various manifestations of Anderson orthogonality (AO), which describes the fact that the response of the Fermi sea to a quantum quench (i.e. an abrupt change of some property of the impurity or quantum dot) is a change of the scattering phase shifts of all the single-particle wave functions, therefore drastically changing the system. In this context, we demonstrate that NRG, a highly accurate method for quantum impurity models, allows for the calculation of all static and dynamic quantities related to AO and present an extensive NRG study for population switching in quantum dots. (orig.)

Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

International Nuclear Information System (INIS)

Muender, Wolfgang

2011-01-01

involving a Kondo exciton and population switching in quantum dots. It turns out that both phenomena rely on the various manifestations of Anderson orthogonality (AO), which describes the fact that the response of the Fermi sea to a quantum quench (i.e. an abrupt change of some property of the impurity or quantum dot) is a change of the scattering phase shifts of all the single-particle wave functions, therefore drastically changing the system. In this context, we demonstrate that NRG, a highly accurate method for quantum impurity models, allows for the calculation of all static and dynamic quantities related to AO and present an extensive NRG study for population switching in quantum dots. (orig.)

Valley-polarized quantum transport generated by gauge fields in graphene

DEFF Research Database (Denmark)

Settnes, Mikkel; Garcia, Jose H; Roche, Stephan

2017-01-01

We report on the possibility to simultaneously generate in graphene a bulk valley-polarized dissipative transport and a quantum valley Hall effect by combining strain-induced gauge fields and real magnetic fields. Such unique phenomenon results from a ‘resonance/anti-resonance’ effect driven by t...... Kubo transport methods combined with a valley projection scheme to access valley-dependent conductivities and show that the results are robust against disorder....

Carrier transport dynamics in Mn-doped CdSe quantum dot sensitized solar cells

Science.gov (United States)

Poudyal, Uma; Maloney, Francis S.; Sapkota, Keshab; Wang, Wenyong

2017-10-01

In this work quantum dot sensitized solar cells (QDSSCs) were fabricated with CdSe and Mn-doped CdSe quantum dots (QDs) using the SILAR method. QDSSCs based on Mn-doped CdSe QDs exhibited improved incident photon-to-electron conversion efficiency. Carrier transport dynamics in the QDSSCs were studied using the intensity modulated photocurrent/photovoltage spectroscopy technique, from which transport and recombination time constants could be derived. Compared to CdSe QDSSCs, Mn-CdSe QDSSCs exhibited shorter transport time constant, longer recombination time constant, longer diffusion length, and higher charge collection efficiency. These observations suggested that Mn doping in CdSe QDs could benefit the performance of solar cells based on such nanostructures.

Quantum Transport in Solids: Bloch Dynamics and Role of Oscillating Fields

National Research Council Canada - National Science Library

Kim, Ki

1997-01-01

.... The specific areas of research are those of Bloch electron dynamics, quantum transport in oscillating electric fields or in periodic potentials, and the capacitive nature of atomic size structures...

Charged-particle calculations using Boltzmann transport methods

International Nuclear Information System (INIS)

Hoffman, T.J.; Dodds, H.L. Jr.; Robinson, M.T.; Holmes, D.K.

1981-01-01

Several aspects of radiation damage effects in fusion reactor neutron and ion irradiation environments are amenable to treatment by transport theory methods. In this paper, multigroup transport techniques are developed for the calculation of charged particle range distributions, reflection coefficients, and sputtering yields. The Boltzmann transport approach can be implemented, with minor changes, in standard neutral particle computer codes. With the multigroup discrete ordinates code, ANISN, determination of ion and target atom distributions as functions of position, energy, and direction can be obtained without the stochastic error associated with atomistic computer codes such as MARLOWE and TRIM. With the multigroup Monte Carlo code, MORSE, charged particle effects can be obtained for problems associated with very complex geometries. Results are presented for several charged particle problems. Good agreement is obtained between quantities calculated with the multigroup approach and those obtained experimentally or by atomistic computer codes

Quantum computing applied to calculations of molecular energies: CH2 benchmark.

Science.gov (United States)

Veis, Libor; Pittner, Jiří

2010-11-21

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum FCI algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH(2) molecule. This molecule was chosen as a benchmark, since its two lowest lying (1)A(1) states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.

Intrinsic errors in transporting a single-spin qubit through a double quantum dot

Science.gov (United States)

Li, Xiao; Barnes, Edwin; Kestner, J. P.; Das Sarma, S.

2017-07-01

Coherent spatial transport or shuttling of a single electron spin through semiconductor nanostructures is an important ingredient in many spintronic and quantum computing applications. In this work we analyze the possible errors in solid-state quantum computation due to leakage in transporting a single-spin qubit through a semiconductor double quantum dot. In particular, we consider three possible sources of leakage errors associated with such transport: finite ramping times, spin-dependent tunneling rates between quantum dots induced by finite spin-orbit couplings, and the presence of multiple valley states. In each case we present quantitative estimates of the leakage errors, and discuss how they can be minimized. The emphasis of this work is on how to deal with the errors intrinsic to the ideal semiconductor structure, such as leakage due to spin-orbit couplings, rather than on errors due to defects or noise sources. In particular, we show that in order to minimize leakage errors induced by spin-dependent tunnelings, it is necessary to apply pulses to perform certain carefully designed spin rotations. We further develop a formalism that allows one to systematically derive constraints on the pulse shapes and present a few examples to highlight the advantage of such an approach.

Nonequilibrium transport through molecular junctions in the quantum regime

Czech Academy of Sciences Publication Activity Database

Koch, T.; Loos, Jan; Alvermann, A.; Fehske, H.

2011-01-01

Roč. 84, č. 12 (2011), 125131/1-125131/16 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : the ory of electron ic transport * scattering mechanisms * polarons and electron -phonon interactions * quantum dots Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

Particle transport in breathing quantum graph

International Nuclear Information System (INIS)

Matrasulov, D.U.; Yusupov, J.R.; Sabirov, K.K.; Sobirov, Z.A.

2012-01-01

Full text: Particle transport in nanoscale networks and discrete structures is of fundamental and practical importance. Usually such systems are modeled by so-called quantum graphs, the systems attracting much attention in physics and mathematics during past two decades [1-5]. During last two decades quantum graphs found numerous applications in modeling different discrete structures and networks in nanoscale and mesoscopic physics (e.g., see reviews [1-3]). Despite considerable progress made in the study of particle dynamics most of the problems deal with unperturbed case and the case of time-dependent perturbation has not yet be explored. In this work we treat particle dynamics for quantum star graph with time-dependent bonds. In particular, we consider harmonically breathing quantum star graphs, the cases of monotonically contracting and expanding graphs. The latter can be solved exactly analytically. Edge boundaries are considered to be time-dependent, while branching point is assumed to be fixed. Quantum dynamics of a particle in such graphs is studied by solving Schrodinger equation with time-dependent boundary conditions given on a star graph. Time-dependence of the average kinetic energy is analyzed. Space-time evolution of the Gaussian wave packet is treated for harmonically breathing star graph. It is found that for certain frequencies energy is a periodic function of time, while for others it can be non-monotonically growing function of time. Such a feature can be caused by possible synchronization of the particles motion and the motions of the moving edges of graph bonds. (authors) References: [1] Tsampikos Kottos and Uzy Smilansky, Ann. Phys., 76, 274 (1999). [2] Sven Gnutzmann and Uzy Smilansky, Adv. Phys. 55, 527 (2006). [3] S. GnutzmannJ.P. Keating, F. Piotet, Ann. Phys., 325, 2595 (2010). [4] P.Exner, P.Seba, P.Stovicek, J. Phys. A: Math. Gen. 21, 4009 (1988). [5] J. Boman, P. Kurasov, Adv. Appl. Math., 35, 58 (2005)

Finger-gate manipulated quantum transport in Dirac materials

International Nuclear Information System (INIS)

Kleftogiannis, Ioannis; Cheng, Shun-Jen; Tang, Chi-Shung

2015-01-01

We investigate the quantum transport properties of multichannel nanoribbons made of materials described by the Dirac equation, under an in-plane magnetic field. In the low energy regime, positive and negative finger-gate potentials allow the electrons to make intra-subband transitions via hole-like or electron-like quasibound states (QBS), respectively, resulting in dips in the conductance. In the high energy regime, double dip structures in the conductance are found, attributed to spin-flip or spin-nonflip inter-subband transitions through the QBSs. Inverting the finger-gate polarity offers the possibility to manipulate the spin polarized electronic transport to achieve a controlled spin-switch. (paper)

Observation of quantum interference in molecular charge transport

DEFF Research Database (Denmark)

Guedon, Constant M.; Valkenier, Hennie; Markussen, Troels

2012-01-01

for such behaviour has been indirect. Here, we report the observation of destructive quantum interference in charge transport through two-terminal molecular junctions at room temperature. We studied five different rigid p-conjugated molecular wires, all of which form self-assembled monolayers on a gold surface......, and find that the degree of interference can be controlled by simple chemical modifications of the molecular wire....

Chaotic Dynamics and Transport in Classical and Quantum Systems

International Nuclear Information System (INIS)

2003-01-01

The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations

Chaotic Dynamics and Transport in Classical and Quantum Systems

Energy Technology Data Exchange (ETDEWEB)

NONE

2003-07-01

The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations.

Quantum transport with long-range steps on Watts-Strogatz networks

Science.gov (United States)

Wang, Yan; Xu, Xin-Jian

2016-07-01

We study transport dynamics of quantum systems with long-range steps on the Watts-Strogatz network (WSN) which is generated by rewiring links of the regular ring. First, we probe physical systems modeled by the discrete nonlinear schrödinger (DNLS) equation. Using the localized initial condition, we compute the time-averaged occupation probability of the initial site, which is related to the nonlinearity, the long-range steps and rewiring links. Self-trapping transitions occur at large (small) nonlinear parameters for coupling ɛ=-1 (1), as long-range interactions are intensified. The structure disorder induced by random rewiring, however, has dual effects for ɛ=-1 and inhibits the self-trapping behavior for ɛ=1. Second, we investigate continuous-time quantum walks (CTQW) on the regular ring ruled by the discrete linear schrödinger (DLS) equation. It is found that only the presence of the long-range steps does not affect the efficiency of the coherent exciton transport, while only the allowance of random rewiring enhances the partial localization. If both factors are considered simultaneously, localization is greatly strengthened, and the transport becomes worse.

Charge injection and transport in quantum confined and disordered systems

NARCIS (Netherlands)

Houtepen, A.J.

2007-01-01

Quantum dots and conducting polymers are modern semiconductors with a high potential for applications such as lasers, LEDs, displays, solar cells etc. These applications require the controlled addition of charge carriers into the material and knowledge of the details of charge transport. This thesis

Introduction to quantum chromo transport theory for quark-gluon plasmas

International Nuclear Information System (INIS)

Gyulassy, M.; Elze, H.Th.; Iwazaki, A.; Vasak, D.

1986-08-01

Upcoming heavy ion experiments at the AGS and SPS are aimed at producing and diagnosing a primordial form of matter, the quark-gluon plasma. In these lectures some recent developments on formulating a quantum transport theory for quark-gluon plasmas are introduced. 46 refs

Influence of Superconducting Leads Energy Gap on Electron Transport Through Double Quantum Dot by Markovian Quantum Master Equation Approach

International Nuclear Information System (INIS)

Afsaneh, E.; Yavari, H.

2014-01-01

The superconducting reservoir effect on the current carrying transport of a double quantum dot in Markovian regime is investigated. For this purpose, a quantum master equation at finite temperature is derived for the many-body density matrix of an open quantum system. The dynamics and the steady-state properties of the double quantum dot system for arbitrary bias are studied. We will show that how the populations and coherencies of the system states are affected by superconducting leads. The energy parameter of system contains essentially four contributions due to dots system-electrodes coupling, intra dot coupling, two quantum dots inter coupling and superconducting gap. The coupling effect of each energy contribution is applied to currents and coherencies results. In addition, the effect of energy gap is studied by considering the amplitude and lifetime of coherencies to get more current through the system. (author)

Accurate Calculations of Rotationally Inelastic Scattering Cross Sections Using Mixed Quantum/Classical Theory.

Science.gov (United States)

Semenov, Alexander; Babikov, Dmitri

2014-01-16

For computational treatment of rotationally inelastic scattering of molecules, we propose to use the mixed quantum/classical theory, MQCT. The old idea of treating translational motion classically, while quantum mechanics is used for rotational degrees of freedom, is developed to the new level and is applied to Na + N2 collisions in a broad range of energies. Comparison with full-quantum calculations shows that MQCT accurately reproduces all, even minor, features of energy dependence of cross sections, except scattering resonances at very low energies. The remarkable success of MQCT opens up wide opportunities for computational predictions of inelastic scattering cross sections at higher temperatures and/or for polyatomic molecules and heavier quenchers, which is computationally close to impossible within the full-quantum framework.

Generalized diffusion theory for calculating the neutron transport scalar flux

International Nuclear Information System (INIS)

Alcouffe, R.E.

1975-01-01

A generalization of the neutron diffusion equation is introduced, the solution of which is an accurate approximation to the transport scalar flux. In this generalization the auxiliary transport calculations of the system of interest are utilized to compute an accurate, pointwise diffusion coefficient. A procedure is specified to generate and improve this auxiliary information in a systematic way, leading to improvement in the calculated diffusion scalar flux. This improvement is shown to be contingent upon satisfying the condition of positive calculated-diffusion coefficients, and an algorithm that ensures this positivity is presented. The generalized diffusion theory is also shown to be compatible with conventional diffusion theory in the sense that the same methods and codes can be used to calculate a solution for both. The accuracy of the method compared to reference S/sub N/ transport calculations is demonstrated for a wide variety of examples. (U.S.)

Calculation of three-dimensional groundwater transport using second-order moments

International Nuclear Information System (INIS)

Pepper, D.W.; Stephenson, D.E.

1987-01-01

Groundwater transport of contaminants from the F-Area seepage basin at the Savannah River Plant (SRP) was calculated using a three-dimensional, second-order moment technique. The numerical method calculates the zero, first, and second moment distributions of concentration within a cell volume. By summing the moments over the entire solution domain, and using a Lagrangian advection scheme, concentrations are transported without numerical dispersion errors. Velocities obtained from field tests are extrapolated and interpolated to all nodal points; a variational analysis is performed over the three-dimensional velocity field to ensure mass consistency. Transport predictions are calculated out to 12,000 days. 28 refs., 9 figs

Molecular transport calculations with Wannier Functions

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

2005-01-01

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane...

Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

Science.gov (United States)

Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

2017-08-30

A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

Carrier transport in THz quantum cascade lasers: Are Green's functions necessary?

International Nuclear Information System (INIS)

Matyas, A; Jirauschek, C; Kubis, T; Lugli, P

2009-01-01

We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green's functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a qualitative and quantitative agreement of both methods. Therefore, we show that THz-QCLs can be successfully optimized utilizing the numerically efficient EMC method.

Analytic calculations of trial wave functions of the fractional quantum Hall effect on the sphere

Energy Technology Data Exchange (ETDEWEB)

Souza Batista, C.L. de [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Dingping Li [Perugia Univ. (Italy). Dipt. di Fisica

1996-07-01

We present a framework for the analytic calculations of the hierarchical wave functions and the composite fermion wave functions in the fractional quantum Hall effect on the sphere by using projective coordinates. Then we calculate the overlaps between these two wave functions at various fillings and small numbers of electrons. We find that the overlaps are most equal to one. This gives a further evidence that two theories of the fractional quantum Hall effect, the hierarchical theory, are physically equivalent. (author). 31 refs., 2 tabs.

ABC transporters affect the elimination and toxicity of CdTe quantum dots in liver and kidney cells

Energy Technology Data Exchange (ETDEWEB)

Chen, Mingli; Yin, Huancai; Bai, Pengli [CAS Key Lab of Bio-Medical Diagnostics, Suzhou Institute of Biomedical Engineering and Technology, Chinese Academy of Sciences, Suzhou, Jiangsu 215163 (China); Miao, Peng [CAS Key Lab of Bio-Medical Diagnostics, Suzhou Institute of Biomedical Engineering and Technology, Chinese Academy of Sciences, Suzhou, Jiangsu 215163 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Deng, Xudong [Department of Chemical Engineering, McMaster University, Hamilton, Ontario, L8S 4L7 (Canada); Xu, Yingxue [CAS Key Lab of Bio-Medical Diagnostics, Suzhou Institute of Biomedical Engineering and Technology, Chinese Academy of Sciences, Suzhou, Jiangsu 215163 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Hu, Jun [CAS Key Lab of Bio-Medical Diagnostics, Suzhou Institute of Biomedical Engineering and Technology, Chinese Academy of Sciences, Suzhou, Jiangsu 215163 (China); Yin, Jian, E-mail: yinj@sibet.ac.cn [CAS Key Lab of Bio-Medical Diagnostics, Suzhou Institute of Biomedical Engineering and Technology, Chinese Academy of Sciences, Suzhou, Jiangsu 215163 (China)

2016-07-15

This paper aimed to investigate the role of adenosine triphosphate-binding cassette (ABC) transporters on the efflux and the toxicity of nanoparticles in liver and kidney cells. In this study, we synthesized CdTe quantum dots (QDs) that were monodispersed and emitted green fluorescence (maximum peak at 530 nm). Such QDs tended to accumulate in human hepatocellular carcinoma cells (HepG2), human kidney cells 2 (HK-2), and Madin-Darby canine kidney (MDCK) cells, and cause significant toxicity in all the three cell lines. Using specific inhibitors and inducers of P-glycoprotein (Pgp) and multidrug resistance associated proteins (Mrps), the cellular accumulation and subsequent toxicity of QDs in HepG2 and HK-2 cells were significantly affected, while only slight changes appeared in MDCK cells, corresponding well with the functional expressions of ABC transporters in cells. Moreover, treatment of QDs caused concentration- and time- dependent induction of ABC transporters in HepG2 and HK-2 cells, but such phenomenon was barely found in MDCK cells. Furthermore, the effects of CdTe QDs on ABC transporters were found to be greater than those of CdCl{sub 2} at equivalent concentrations of cadmium, indicating that the effects of QDs should be a combination of free Cd{sup 2+} and specific properties of QDs. Overall, these results indicated a strong dependence between the functional expressions of ABC transporters and the efflux of QDs, which could be an important reason for the modulation of QDs toxicity by ABC transporters. - Highlights: • ABC transporters contributed actively to the cellular efflux of CdTe quantum dots. • ABC transporters affected the cellular toxicity of CdTe quantum dots. • Treatment of CdTe quantum dots induced the gene expression of ABC transporters. • Free Cd{sup 2+} should be partially involved in the effects of QDs on ABC transporters. • Cellular efflux of quantum dots could be an important modulator for its toxicity.

Antiresonance and decoupling in electronic transport through parallel-coupled quantum-dot structures with laterally-coupled Majorana zero modes

Science.gov (United States)

Zhang, Ya-Jing; Zhang, Lian-Lian; Jiang, Cui; Gong, Wei-Jiang

2018-02-01

We theoretically investigate the electronic transport through a parallel-coupled multi-quantum-dot system, in which the terminal dots of a one-dimensional quantum-dot chain are embodied in the two arms of an Aharonov-Bohm interferometer. It is found that in the structures of odd(even) dots, all their even(odd) molecular states have opportunities to decouple from the leads, and in this process antiresonance occurs which are accordant with the odd(even)-numbered eigenenergies of the sub-molecule without terminal dots. Next when Majorana zero modes are introduced to couple laterally to the terminal dots, the antiresonance and decoupling phenomena still co-exist in the quantum transport process. Such a result can be helpful in understanding the special influence of Majorana zero mode on the electronic transport through quantum-dot systems.

Quasilocal conservation laws in the quantum Hirota model

International Nuclear Information System (INIS)

Zadnik, Lenart; Prosen, Tomaž

2017-01-01

The extensivity of the quantum Hirota model’s conservation laws on a 1  +  1 dimensional lattice is considered. This model can be interpreted in terms of an integrable many-body quantum Floquet dynamics. We establish the procedure to generate a continuous family of quasilocal conservation laws from the conserved operators proposed by Faddeev and Volkov. The Hilbert–Schmidt kernel which allows the calculation of inner products of these new conservation laws is explicitly computed. This result has potential applications in quantum quench and transport problems in integrable quantum field theories. (paper)

"Shut up and calculate": the available discursive positions in quantum physics courses

Science.gov (United States)

Johansson, Anders; Andersson, Staffan; Salminen-Karlsson, Minna; Elmgren, Maja

2018-03-01

Educating new generations of physicists is often seen as a matter of attracting good students, teaching them physics and making sure that they stay at the university. Sometimes, questions are also raised about what could be done to increase diversity in recruitment. Using a discursive perspective, in this study of three introductory quantum physics courses at two Swedish universities, we instead ask what it means to become a physicist, and whether certain ways of becoming a physicist and doing physics is privileged in this process. Asking the question of what discursive positions are made accessible to students, we use observations of lectures and problem solving sessions together with interviews with students to characterize the discourse in the courses. Many students seem to have high expectations for the quantum physics course and generally express that they appreciate the course more than other courses. Nevertheless, our analysis shows that the ways of being a "good quantum physics student" are limited by the dominating focus on calculating quantum physics in the courses. We argue that this could have negative consequences both for the education of future physicists and the discipline of physics itself, in that it may reproduce an instrumental "shut up and calculate"-culture of physics, as well as an elitist physics education. Additionally, many students who take the courses are not future physicists, and the limitation of discursive positions may also affect these students significantly.

Parallel SN transport calculations on a transputer network

International Nuclear Information System (INIS)

Kim, Yong Hee; Cho, Nam Zin

1994-01-01

A parallel computing algorithm for the neutron transport problems has been implemented on a transputer network and two reactor benchmark problems (a fixed-source problem and an eigenvalue problem) are solved. We have shown that the parallel calculations provided significant reduction in execution time over the sequential calculations

Charge and spin transport in edge channels of a ν=0 quantum Hall system on the surface of topological insulators.

Science.gov (United States)

Morimoto, Takahiro; Furusaki, Akira; Nagaosa, Naoto

2015-04-10

Three-dimensional topological insulators of finite thickness can show the quantum Hall effect (QHE) at the filling factor ν=0 under an external magnetic field if there is a finite potential difference between the top and bottom surfaces. We calculate energy spectra of surface Weyl fermions in the ν=0 QHE and find that gapped edge states with helical spin structure are formed from Weyl fermions on the side surfaces under certain conditions. These edge channels account for the nonlocal charge transport in the ν=0 QHE which is observed in a recent experiment on (Bi_{1-x}Sb_{x})_{2}Te_{3} films. The edge channels also support spin transport due to the spin-momentum locking. We propose an experimental setup to observe various spintronics functions such as spin transport and spin conversion.

The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

International Nuclear Information System (INIS)

Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.

2007-01-01

We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations

Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

Science.gov (United States)

Azadi, Sam; Kühne, T. D.

2018-05-01

The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

ASOP, Shield Calculation, 1-D, Discrete Ordinates Transport

International Nuclear Information System (INIS)

1993-01-01

1 - Nature of physical problem solved: ASOP is a shield optimization calculational system based on the one-dimensional discrete ordinates transport program ANISN. It has been used to design optimum shields for space applications of SNAP zirconium-hydride-uranium- fueled reactors and uranium-oxide fueled thermionic reactors and to design beam stops for the ORELA facility. 2 - Method of solution: ASOP generates coefficients of linear equations describing the logarithm of the dose and dose-weight derivatives as functions of position from data obtained in an automated sequence of ANISN calculations. With the dose constrained to a design value and all dose-weight derivatives required to be equal, the linear equations may be solved for a new set of shield dimensions. Since changes in the shield dimensions may cause the linear functions to change, the entire procedure is repeated until convergence is obtained. The detailed calculations of the radiation transport through shield configurations for every step in the procedure distinguish ASOP from other shield optimization computer code systems which rely on multiple component sources and attenuation coefficients to describe the transport. 3 - Restrictions on the complexity of the problem: Problem size is limited only by machine size

Electrostatic and Quantum Transport Simulations of Quantum Point Contacts in the Integer Quantum Hall Regime

Science.gov (United States)

Sahasrabudhe, Harshad; Fallahi, Saeed; Nakamura, James; Povolotskyi, Michael; Novakovic, Bozidar; Rahman, Rajib; Manfra, Michael; Klimeck, Gerhard

Quantum Point Contacts (QPCs) are extensively used in semiconductor devices for charge sensing, tunneling and interference experiments. Fabry-Pérot interferometers containing 2 QPCs have applications in quantum computing, in which electrons/quasi-particles undergo interference due to back-scattering from the QPCs. Such experiments have turned out to be difficult because of the complex structure of edge states near the QPC boundary. We present realistic simulations of the edge states in QPCs based on GaAs/AlGaAs heterostructures, which can be used to predict conductance and edge state velocities. Conduction band profile is obtained by solving decoupled effective mass Schrödinger and Poisson equations self-consistently on a finite element mesh of a realistic geometry. In the integer quantum Hall regime, we obtain compressible and in-compressible regions near the edges. We then use the recursive Green`s function algorithm to solve Schrödinger equation with open boundary conditions for calculating transmission and local current density in the QPCs. Impurities are treated by inserting bumps in the potential with a Gaussian distribution. We compare observables with experiments for fitting some adjustable parameters. The authors would like to thank Purdue Research Foundation and Purdue Center for Topological Materials for their support.

Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

International Nuclear Information System (INIS)

Ness, H.; Dash, L. K.

2014-01-01

We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments

All-solution processed composite hole transport layer for quantum dot light emitting diode

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiaoli [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072 (China); Synergetic Innovation Center of Chemical Science and Engineering, Tianjin (China); Dai, Haitao, E-mail: htdai@tju.edu.cn [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072 (China); Zhao, Junliang; Wang, Shuguo [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072 (China); Sun, Xiaowei [Department of Electrical & Electronic Engineering, South University of Science and Technology of China, Tangchang Road 1088, Shenzhen, Guangdong 518055 (China)

2016-03-31

In the present work, poly-TPD and TCTA composite hole transport layer (HTL) was employed in solution processed CdSe/ZnS quantum dot light emitting diodes (QLEDs). As the doping level of TCTA can determine the carriers transport efficiency of HTL, the proper mixing ratio of TCTA and poly-TPD should be found to optimize the performance of composite HTL for QLEDs. The doping of poly-TPD by low TCTA content can make its HOMO level lower and then reduce the energy barrier height from HTL to quantum dots (QDs), whereas the doping of poly-TPD by the concentrated TCTA results in the degraded performance of QLEDs due to its decreased hole transport mobility. By using the optimized composition with poly-TPD:TCTA (3:1) as the hole transport layer, the luminescence of the device exhibits about double enhancement compared with that of poly-TPD based device. The improvement of luminescence is mainly attributed to the lower energy barrier of hole injection. The Förster resonant energy transfer (FRET) mechanism in the devices was investigated through theoretical and experimental analysis and the results indicate that the TCTA doping makes no difference on FRET. Therefore, the charge injection mechanism dominates the improved performance of the devices. - Highlights: • Quantum dot light emitting diodes (QLEDs) were fabricated by all solution method. • The performance of QLEDs was optimized by varying the composite hole transport layer. • The blend HTL could promote hole injection by optimizing HOMO levels. • The energy transfer mechanism was analyzed by studying Förster resonant energy transfer process.

Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Directory of Open Access Journals (Sweden)

Jiyoung Kang

2012-01-01

Full Text Available Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. A UNIX-shell-based interface program connecting the quantum mechanics (QMs and molecular mechanics (MMs calculation engines, GAMESS and AMBER, was developed in our lab. The system was applied to a metalloenzyme, azurin, and PU.1-DNA complex; thereby, the significance of the environmental effects on the electronic structures of the site of interest was elucidated. Subsequently, hybrid QM/MM molecular dynamics (MD simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction in leucyl-tRNA synthetase complexed with the misaminoacylated tRNALeu, and a novel mechanism of the enzymatic reaction was revealed. Thus, our interface program can play a critical role as a powerful tool for state-of-the-art sophisticated hybrid ab initio QM/MM MD simulations of large systems, such as biological macromolecules.

In-Plane Magnetic Field Effect on the Transport Properties in a Quasi-3D Quantum Well Structure

International Nuclear Information System (INIS)

Brooks, J.; Clark, R.; Lumpkin, N.; O'Brien, J.; Reno, J.; Simmons, J.; Wang, Z.; Zhang, B.

1999-01-01

The transport properties of a quasi-three-dimensional, 200 layer quantum well structure are investigated at integer filling in the quantum Hall state. We find that the transverse magnetoresistance R xx , the Hall resistance R xy , and the vertical resistance R zz all follow a similar behavior with both temperature and in-plane magnetic field. A general feature of the influence of increasing in-plane field B in is that the Hall conductance quantization first improves, but above a characteristic value B C in , the quantization is systematically removed. We consider the interplay of the chid edge state transport and the bulk (quantum Hall) transport properties. This mechanism may arise from the competition of the cyclotron energy with the superlattice band structure energies. A comparison of the resuIts with existing theories of the chiral edge state transport with in-plane field is also discussed

Minaret, a deterministic neutron transport solver for nuclear core calculations

Energy Technology Data Exchange (ETDEWEB)

Moller, J-Y.; Lautard, J-J., E-mail: jean-yves.moller@cea.fr, E-mail: jean-jacques.lautard@cea.fr [CEA - Centre de Saclay , Gif sur Yvette (France)

2011-07-01

We present here MINARET a deterministic transport solver for nuclear core calculations to solve the steady state Boltzmann equation. The code follows the multi-group formalism to discretize the energy variable. It uses discrete ordinate method to deal with the angular variable and a DGFEM to solve spatially the Boltzmann equation. The mesh is unstructured in 2D and semi-unstructured in 3D (cylindrical). Curved triangles can be used to fit the exact geometry. For the curved elements, two different sets of basis functions can be used. Transport solver is accelerated with a DSA method. Diffusion and SPN calculations are made possible by skipping the transport sweep in the source iteration. The transport calculations are parallelized with respect to the angular directions. Numerical results are presented for simple geometries and for the C5G7 Benchmark, JHR reactor and the ESFR (in 2D and 3D). Straight and curved finite element results are compared. (author)

Minaret, a deterministic neutron transport solver for nuclear core calculations

International Nuclear Information System (INIS)

Moller, J-Y.; Lautard, J-J.

2011-01-01

We present here MINARET a deterministic transport solver for nuclear core calculations to solve the steady state Boltzmann equation. The code follows the multi-group formalism to discretize the energy variable. It uses discrete ordinate method to deal with the angular variable and a DGFEM to solve spatially the Boltzmann equation. The mesh is unstructured in 2D and semi-unstructured in 3D (cylindrical). Curved triangles can be used to fit the exact geometry. For the curved elements, two different sets of basis functions can be used. Transport solver is accelerated with a DSA method. Diffusion and SPN calculations are made possible by skipping the transport sweep in the source iteration. The transport calculations are parallelized with respect to the angular directions. Numerical results are presented for simple geometries and for the C5G7 Benchmark, JHR reactor and the ESFR (in 2D and 3D). Straight and curved finite element results are compared. (author)

Quantum phase space theory for the calculation of v·j vector correlations

International Nuclear Information System (INIS)

Hall, G.E.

1995-01-01

The quantum state-counting phase space theory commonly used to describe barrierless dissociation is recast in a helicity basis to calculate photofragment v·j correlations. Counting pairs of fragment states with specific angular momentum projection numbers on the relative velocity provides a simple connection between angular momentum conservation and the v·j correlation, which is not so evident in the conventional basis for phase space state counts. The upper bound on the orbital angular momentum, l, imposed by the centrifugal barrier cannot be included simply in the helicity basis, where l is not a good quantum number. Two approaches for a quantum calculation of the v·j correlation are described to address this point. An application to the photodissociation of NCCN is consistent with recent classical phase space calculations of Cline and Klippenstein. The observed vector correlation exceeds the phase space theory prediction. The authors take this as evidence of incomplete mixing of the K states of the linear parent molecule at the transition state, corresponding to an evolution of the body-fixed projection number K into the total helicity of the fragment pair state. The average over a thermal distribution of parent angular momentum in the special case of a linear molecule does not significantly reduce the v·j correlation below that computed for total J = 0

Strongly capacitively coupled double quantum dots in GaAs-AlGaAs heterostructures. Preparation and electrical transport; Kapazitativ stark gekoppelte Doppelquantenpunkte in GaAs-AlGaAs-Heterostrukturen. Herstellung und elektrischer Transport

Energy Technology Data Exchange (ETDEWEB)

Huebel, A.

2007-11-22

In this work, a double quantum dot system is studied whose two dots are electrically insulated from one another and contacted independently with two leads. The geometry is optimized to maximize the capacitive interaction between the dots. The samples are characterized by electrical transport measurements in a dilution refrigerator. It is then studied at different tunnel couplings how the capacitive interaction influences the electrical transport in equilibrium. Under certain conditions correlated tunnel processes can be observed. A simple model is derived that serves to understand these processes. The double quantum dot system is defined in lateral arrangement by reactive ion etching of a two-dimensional electron system located only 50 nm below the surface of a GaAs-AlGaAs heterostructure. The samples are characterized in a dilution refrigerator at 25 mK near the common pinch-off point of all four tunnel barriers. A measurement of the differential equilibrium conductances of both quantum dots as a function of two gate voltages yields a honeycomb-like charge stability diagram. The most important sample characteristic is the ratio between the interaction capacitance and the total capacitance of a single quantum dot. For the optimized sample, this ratio turns out to be larger than one third near the common pinch-off point, with a single-dot charging energy of up to 800 {mu}eV. At more positive gate voltages, the capacitances between the quantum dots and their leads increase more and more, thereby diminishing the charging energy. It is shown for the optimized sample that all capacitance coefficients except the dot-lead capacitances are constant to within considerable accuracy over several Coulomb blockade oscillations. In order to measure correlated electrical transport in equilibrium, special parameter regions are examined in which the charges of both quantum dots cannot fluctuate independently of each other. An analytical formula is derived that describes the

Charge transport model in nanodielectric composites based on quantum tunneling mechanism and dual-level traps

Energy Technology Data Exchange (ETDEWEB)

Li, Guochang; Chen, George, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); School of Electronic and Computer Science, University of Southampton, Southampton SO17 1BJ (United Kingdom); Li, Shengtao, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China)

2016-08-08

Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loading concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.

Quantum transport through complex networks - from light-harvesting proteins to semiconductor devices

Energy Technology Data Exchange (ETDEWEB)

Kreisbeck, Christoph

2012-06-18

Electron transport through small systems in semiconductor devices plays an essential role for many applications in micro-electronics. One focus of current research lies on establishing conceptually new devices based on ballistic transport in high mobility AlGaAs/AlGa samples. In the ballistic regime, the transport characteristics are determined by coherent interference effects. In order to guide experimentalists to an improved device design, the characterization and understanding of intrinsic device properties is crucial. We develop a time-dependent approach that allows us to simulate experimentally fabricated, complex devicegeometries with an extension of up to a few micrometers. Particularly, we explore the physical origin of unexpected effects that have been detected in recent experiments on transport through Aharonov-Bohm waveguide-interferometers. Such interferometers can be configured as detectors for transfer properties of embedded quantum systems. We demonstrate that a four-terminal waveguide-ring is a suitable setup for measuring the transmission phase of a harmonic quantum dot. Quantum effects are not restricted exclusively to artificial devices but have been found in biological systems as well. Pioneering experiments reveal quantum effects in light-harvesting complexes, the building blocks of photosynthesis. We discuss the Fenna-Matthews-Olson complex, which is a network of coupled bacteriochlorophylls. It acts as an energy wire in the photosynthetic apparatus of green sulfur bacteria. Recent experimental findings suggest that energy transfer takes place in the form of coherent wave-like motion, rather than through classical hopping from one bacteriochlorophyll to the next. However, the question of why and how coherent transfer emerges in light-harvesting complexes is still open. The challenge is to merge seemingly contradictory features that are observed in experiments on two-dimensional spectroscopy into a consistent theory. Here, we provide such a

The quantum spectral analysis of the two-dimensional annular billiard system

International Nuclear Information System (INIS)

Yan-Hui, Zhang; Ji-Quan, Zhang; Xue-You, Xu; Sheng-Lu, Lin

2009-01-01

Based on the extended closed-orbit theory together with spectral analysis, this paper studies the correspondence between quantum mechanics and the classical counterpart in a two-dimensional annular billiard. The results demonstrate that the Fourier-transformed quantum spectra are in very good accordance with the lengths of the classical ballistic trajectories, whereas spectral strength is intimately associated with the shapes of possible open orbits connecting arbitrary two points in the annular cavity. This approach facilitates an intuitive understanding of basic quantum features such as quantum interference, locations of the wavefunctions, and allows quantitative calculations in the range of high energies, where full quantum calculations may become impractical in general. This treatment provides a thread to explore the properties of microjunction transport and even quantum chaos under the much more general system. (general)

Application of a numerical transport correction in diffusion calculations

International Nuclear Information System (INIS)

Tomatis, Daniele; Dall'Osso, Aldo

2011-01-01

Full core calculations by ordinary transport methods can demand considerable computational time, hardly acceptable in the industrial work frame. However, the trend of next generation nuclear cores goes toward more heterogeneous systems, where transport phenomena of neutrons become very important. On the other hand, using diffusion solvers is more practical allowing faster calculations, but a specific formulation of the diffusion coefficient is requested to reproduce the scalar flux with reliable physical accuracy. In this paper, the Ronen method is used to evaluate numerically the diffusion coefficient in the slab reactor. The new diffusion solution is driven toward the solution of the integral neutron transport equation by non linear iterations. Better estimates of currents are computed and diffusion coefficients are corrected at node interfaces, still assuming Fick's law. This method enables obtaining closer results to the transport solution by a common solver in multigroup diffusion. (author)

Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin.

Science.gov (United States)

Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B

2014-08-14

In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions. Copyright © 2014 Elsevier B.V. All rights reserved.

Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

International Nuclear Information System (INIS)

Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

2015-01-01

We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

Computation of quantum electron transport with local current conservation using quantum trajectories

International Nuclear Information System (INIS)

Alarcón, A; Oriols, X

2009-01-01

A recent proposal for modeling time-dependent quantum electron transport with Coulomb and exchange correlations using quantum (Bohm) trajectories (Oriols 2007 Phys. Rev. Lett. 98 066803) is extended towards the computation of the total (particle plus displacement) current in mesoscopic devices. In particular, two different methods for the practical computation of the total current are compared. The first method computes the particle and the displacement currents from the rate of Bohm particles crossing a particular surface and the time-dependent variations of the electric field there. The second method uses the Ramo–Shockley theorem to compute the total current on that surface from the knowledge of the Bohm particle dynamics in a 3D volume and the time-dependent variations of the electric field on the boundaries of that volume. From a computational point of view, it is shown that both methods achieve local current conservation, but the second is preferred because it is free from 'spurious' peaks. A numerical example, a Bohm trajectory crossing a double-barrier tunneling structure, is presented, supporting the conclusions

Quantum transport through disordered 1D wires: Conductance via localized and delocalized electrons

International Nuclear Information System (INIS)

Gopar, Víctor A.

2014-01-01

Coherent electronic transport through disordered systems, like quantum wires, is a topic of fundamental and practical interest. In particular, the exponential localization of electron wave functions-Anderson localization-due to the presence of disorder has been widely studied. In fact, Anderson localization, is not an phenomenon exclusive to electrons but it has been observed in microwave and acoustic experiments, photonic materials, cold atoms, etc. Nowadays, many properties of electronic transport of quantum wires have been successfully described within a scaling approach to Anderson localization. On the other hand, anomalous localization or delocalization is, in relation to the Anderson problem, a less studied phenomenon. Although one can find signatures of anomalous localization in very different systems in nature. In the problem of electronic transport, a source of delocalization may come from symmetries present in the system and particular disorder configurations, like the so-called Lévy-type disorder. We have developed a theoretical model to describe the statistical properties of transport when electron wave functions are delocalized. In particular, we show that only two physical parameters determine the complete conductance distribution

Harnessing quantum transport by transient chaos.

Science.gov (United States)

Yang, Rui; Huang, Liang; Lai, Ying-Cheng; Grebogi, Celso; Pecora, Louis M

2013-03-01

Chaos has long been recognized to be generally advantageous from the perspective of control. In particular, the infinite number of unstable periodic orbits embedded in a chaotic set and the intrinsically sensitive dependence on initial conditions imply that a chaotic system can be controlled to a desirable state by using small perturbations. Investigation of chaos control, however, was largely limited to nonlinear dynamical systems in the classical realm. In this paper, we show that chaos may be used to modulate or harness quantum mechanical systems. To be concrete, we focus on quantum transport through nanostructures, a problem of considerable interest in nanoscience, where a key feature is conductance fluctuations. We articulate and demonstrate that chaos, more specifically transient chaos, can be effective in modulating the conductance-fluctuation patterns. Experimentally, this can be achieved by applying an external gate voltage in a device of suitable geometry to generate classically inaccessible potential barriers. Adjusting the gate voltage allows the characteristics of the dynamical invariant set responsible for transient chaos to be varied in a desirable manner which, in turn, can induce continuous changes in the statistical characteristics of the quantum conductance-fluctuation pattern. To understand the physical mechanism of our scheme, we develop a theory based on analyzing the spectrum of the generalized non-Hermitian Hamiltonian that includes the effect of leads, or electronic waveguides, as self-energy terms. As the escape rate of the underlying non-attracting chaotic set is increased, the imaginary part of the complex eigenenergy becomes increasingly large so that pointer states are more difficult to form, making smoother the conductance-fluctuation pattern.

SU-E-T-191: First Principle Calculation of Quantum Yield in Photodynamic Therapy

Energy Technology Data Exchange (ETDEWEB)

Abolfath, R; Guo, F; Chen, Z; Nath, R [Yale New Haven Hospital, New Haven, CT (United States)

2014-06-01

Purpose: We present a first-principle method to calculate the spin transfer efficiency in oxygen induced by any photon fields especially in MeV energy range. The optical pumping is mediated through photosensitizers, e.g., porphyrin and/or ensemble of quantum dots. Methods: Under normal conditions, oxygen molecules are in the relatively non-reactive triplet state. In the presence of certain photosensitizer compounds such as porphyrins, electromagnetic radiation of specific wavelengths can excite oxygen to highly reactive singlet state. With selective uptake of photosensitizers by certain malignant cells, photon irradiation of phosensitized tumors can lead to selective killing of cancer cells. This is the basis of photodynamic therapy (PDT). Despite several attempts, PDT has not been clinically successful except in limited superficial cancers. Many parameters such as photon energy, conjugation with quantum dots etc. can be potentially combined with PDT in order to extend the role of PDT in cancer management. The key quantity for this optimization is the spin transfer efficiency in oxygen by any photon field. The first principle calculation model presented here, is an attempt to fill this need. We employ stochastic density matrix description of the quantum jumps and the rate equation methods in quantum optics based on Markov/Poisson processes and calculate time evolution of the population of the optically pumped singlet oxygen. Results: The results demonstrate the feasibility of our model in showing the dependence of the optical yield in generating spin-singlet oxygen on the experimental conditions. The adjustable variables can be tuned to maximize the population of the singlet oxygen hence the efficacy of the photodynamic therapy. Conclusion: The present model can be employed to fit and analyze the experimental data and possibly to assist researchers in optimizing the experimental conditions in photodynamic therapy.

Annular tautomerism: experimental observations and quantum mechanics calculations

Science.gov (United States)

Cruz-Cabeza, Aurora J.; Schreyer, Adrian; Pitt, William R.

2010-06-01

The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein—small molecule crystal structures.

A meshless approach to radionuclide transport calculations

International Nuclear Information System (INIS)

Perko, J.; Sarler, B.

2005-01-01

Over the past thirty years numerical modelling has emerged as an interdisciplinary scientific discipline which has a significant impact in engineering and design. In the field of numerical modelling of transport phenomena in porous media, many commercial codes exist, based on different numerical methods. Some of them are widely used for performance assessment and safety analysis of radioactive waste repositories and groundwater modelling. Although they proved to be an accurate and reliable tool, they have certain limitations and drawbacks. Realistic problems often involve complex geometry which is difficult and time consuming to discretize. In recent years, meshless methods have attracted much attention due to their flexibility in solving engineering and scientific problems. In meshless methods the cumbersome polygonization of calculation domain is not necessary. By this the discretization time is reduced. In addition, the simulation is not as discretization density dependent as in traditional methods because of the lack of polygon interfaces. In this work fully meshless Diffuse Approximate Method (DAM) is used for calculation of radionuclide transport. Two cases are considered; First 1D comparison of 226 Ra transport and decay solved by the commercial Finite Volume Method (FVM) and Finite Element Method (FEM) based packages and DAM. This case shows the level of discretization density dependence. And second realistic 2D case of near-field modelling of radionuclide transport from the radioactive waste repository. Comparison is made again between FVM based code and DAM simulation for two radionuclides: Long-lived 14 C and short-lived 3 H. Comparisons indicate great capability of meshless methods to simulate complex transport problems and show that they should be seriously considered in future commercial simulation tools. (author)

Neutron transport calculations of some fast critical assemblies

Energy Technology Data Exchange (ETDEWEB)

Martinez-Val Penalosa, J A

1976-07-01

To analyse the influence of the input variables of the transport codes upon the neutronic results (eigenvalues, generation times, . . . ) four Benchmark calculations have been performed. Sensitivity analysis have been applied to express these dependences in a useful way, and also to get an unavoidable experience to carry out calculations achieving the required accuracy and doing them in practical computing times. (Author) 29 refs.

Neutron transport calculations of some fast critical assemblies

International Nuclear Information System (INIS)

Martinez-Val Penalosa, J. A.

1976-01-01

To analyse the influence of the input variables of the transport codes upon the neutronic results (eigenvalues, generation times, . . . ) four Benchmark calculations have been performed. Sensitivity analysis have been applied to express these dependences in a useful way, and also to get an unavoidable experience to carry out calculations achieving the required accuracy and doing them in practical computing times. (Author) 29 refs

Quantum Hall effect and anomalous transport in (TMTSF)2PF6

International Nuclear Information System (INIS)

Eom, J.; Cho, H.; Kang, W.; Chicago Univ., IL

1999-01-01

Under low temperatures and high magnetic fields, quasi-one dimensional organic conductor (TMTSFP) 2 PF 6 exhibits a series of transitions to field-induced spin density wave (FISDW). Slightly above the onset of superconductivity in (TMTSF) 2 PF 6 , we observe a series of intervening phases that interrupt the sequence of FISDW that gives rise to the quantum Hall effect. These phases can be identified either as negative quantum numbered FISDW states or a puzzling arboresecent phase. Detailed study of the QHE in (TMTSF) 2 PF 6 reveals that the transport in the FISDW phases is dominated by anomalous longitudinal resistivities ρ xx and ρ yy that remain finite at low temperatures. While the quantization of σ xy is not adversely affected at high magnetic fields, the transport in the intermediate magnetic field remains complicated. In addition, the conductivity along applied magnetic field, σ zz , cannot be easily understood in terms of three-dimensional QHE and is suggestive of the importance of inter-layer coupling. (orig.)

The Excited Electronic States Calculated for Cd1−xZnxS Quantum Dots Grown by the Sol-Gel Technique

Directory of Open Access Journals (Sweden)

A. Sakly

2010-01-01

Full Text Available The present paper is aimed to investigate theoretically the quantum confinement in Cd1−xZnxS-related quantum dots with x the atomic fraction of Zn. For both electrons and holes, we have calculated the excited bound states with use of the spherical geometry model and assuming a finite potential at the boundary. For electrons, calculations were made by using Bessel function as an orthonormal basis. However, for holes, the confined subbands have been calculated based on squared quantum well envelope wave functions. The subband energies were evaluated for both electrons and holes versus zinc composition as well.

Classical and quantum plasmonics in graphene nanodisks

DEFF Research Database (Denmark)

Christensen, Thomas; Wang, Weihua; Jauho, Antti-Pekka

2014-01-01

Edge states are ubiquitous for many condensed matter systems with multicomponent wave functions. For example, edge states play a crucial role in transport in zigzag graphene nanoribbons. Here, we report microscopic calculations of quantum plasmonics in doped graphene nanodisks with zigzag edges. We...

Quantum transport in nanowire-based hybrid devices

Energy Technology Data Exchange (ETDEWEB)

Guenel, Haci Yusuf

2013-05-08

We have studied the low-temperature transport properties of nanowires contacted by a normal metal as well as by superconducting electrodes. As a consequence of quantum coherence, we have demonstrated the electron interference effect in different aspects. The mesoscopic phase coherent transport properties were studied by contacting the semiconductor InAs and InSb nanowires with normal metal electrodes. Moreover, we explored the interaction of the microscopic quantum coherence of the nanowires with the macroscopic quantum coherence of the superconductors. In superconducting Nb contacted InAs nanowire junctions, we have investigated the effect of temperature, magnetic field and electric field on the supercurrent. Owing to relatively high critical temperature of superconducting Nb (T{sub c} ∝ 9 K), we have observed the supercurrent up to 4 K for highly doped nanowire-based junctions, while for low doped nanowire-based junctions a full control of the supercurrent was achieved. Due to low transversal dimension of the nanowires, we have found a monotonous decay of the critical current in magnetic field dependent measurements. The experimental results were analyzed within narrow junction model which has been developed recently. At high bias voltages, we have observed subharmonic energy gap structures as a consequence of multiple Andreev reflection. Some of the nanowires were etched, such that the superconducting Nb electrodes are connected to both ends of the nanowire rather than covering the surface of the nanowire. As a result of well defined nanowire-superconductor interfaces, we have examined quasiparticle interference effect in magnetotransport measurements. Furthermore, we have developed a new junction geometry, such that one of the superconducting Nb electrodes is replaced by a superconducting Al. Owing to the smaller critical magnetic field of superconducting Al (B{sub c} ∝ 15-50,mT), compared to superconducting Nb (B{sub c} ∝ 3 T), we were able to studied

On calculations of the ground state energy in quantum mechanics

International Nuclear Information System (INIS)

Efimov, G.V.

1991-02-01

In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

Calculation of quantum-mechanical system energy spectra using path integrals

International Nuclear Information System (INIS)

Evseev, A.M.; Dmitriev, V.P.

1977-01-01

A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

Fragment-based quantum mechanical calculation of protein-protein binding affinities.

Science.gov (United States)

Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao

2018-04-29

The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Quantum Monte Carlo Calculations Applied to Magnetic Molecules

Energy Technology Data Exchange (ETDEWEB)

Engelhardt, Larry [Iowa State Univ., Ames, IA (United States)

2006-01-01

We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

Quantum Monte Carlo Calculations Applied to Magnetic Molecules

International Nuclear Information System (INIS)

Larry Engelhardt

2006-01-01

We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

Calculation of transportation energy for biomass collection

Energy Technology Data Exchange (ETDEWEB)

Kanai, G.; Takekura, K.; Kato, H.; Kobayashi, Y.; Yakushido, K. [National Agricultural Research Center, Tsukuba, Ibaraki (Japan)

2010-07-01

This paper reported on a study at a rice straw facility in Japan that produces bioethanol. Simulation modeling and calculations methods were used to examine the characteristics of field-to-facility transportation. Fuel consumption was found to be influenced by the conversion rate from straw to ethanol, the quantity of straw collected, and the ratio of the field area to that around the facility. Standard conditions were assumed based on reported data and actual observations for 15 ML/yr ethanol production, 0.3 kL output of ethanol from 1 t dry straw, 53.6 day/yr working days, 2.7 t truck load capacity, and 0.128 as the ratio of field to the area around the facility. According to calculations, a quantity of 50 kt dry straw requires 2.78 L of fuel to transport 1 t of dry straw, 109.5 trucks, and a 19.1 km collection area radius. The fuel consumption for transportation was found to be proportional to the quantity of straw to the 0.5 power, but inversely proportional to the ratio of field to the 0.5 power. The rate of increase in the number of trucks needed to collect straw increases with the decrease in the ratio of the field to area surface around the facility.

Whole core transport calculation for the VHTR hexagonal core

International Nuclear Information System (INIS)

Cho, J. Y.; Kim, K. S.; Lee, C. C.; Joo, H. G.

2007-01-01

Recently, the DeCART code which performs the whole core calculation by coupling the radial MOC transport kernel with the axial nodal kernel has equipped a kernel to deal with the hexagonal geometry and applied to the VHTR hexagonal core to examine the accuracy and the computational efficiency of the implemented kernel. The implementation includes a modular ray tracing module based on the hexagonal assembly and a multi-group CMFD module to perform an efficient transport calculation. The requirements for the modular ray are: (1) the assembly based path linking and (2) the complete reflection capabilities. The first requirement is met by adjusting the azimuthal angle and the ray spacing for the modular ray to construct a core ray by the path linking. The second requirement is met by expanding the constructed azimuthal angle in the range of [0,30 degree] to the remained range to reflect completely at the core boundaries. The considered reflecting surface angles for the complete reflection are 30n's (n=1,2,1,12). The CMFD module performs the equivalent diffusion calculation to the radial MOC transport calculation based on the homogenized structure units. The structure units include the hexagonal pin cells and gap cells appearing at the assembly boundary. Therefore, the CMFD module is programmed to deal with the unstructured cells such as the gap cells. The CMFD equation consists of the two parts of (1) the conventional FDM and (2) the current corrective parts. Since the second part of the CMFD equation guarantees the reproducibility of the radial MOC transport solutions for the cell averaged reaction rate and the net current at the cell surfaces, how to build the first part of the CMFD equation is not important. Therefore, the first part of the CMFD equation is roughly built by using the normal distance from the gravity center to the surface. The VHTR core uses helium as a coolant which is realized as a void hole in a neutronics calculation. This void hole which

Quantum transport through mesoscopic disordered interfaces, junctions, and multilayers

International Nuclear Information System (INIS)

Nikolic, Branislav K.

2002-01-01

This study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (the real-space Green function technique in a two-probe measuring geometry). The nanoscale samples (containing ∼ 1000 atoms) are modelled by a tight-binding Hamiltonian on a simple cubic lattice where disorder is introduced in the on-site potential energy. I compute the transport properties of: disordered metallic junctions formed by concatenating two homogeneous samples with different kinds of microscopic disorder, a single strongly disordered interface, and multilayers composed of such interfaces and homogeneous layers characterized by different strengths of the same type of microscopic disorder. This allows us to: contrast the resistor model (semiclassical) approach with a fully quantum description of dirty mesoscopic multilayers; study the transmission properties of dirty interfaces (where the Schep-Bauer distribution of transmission eigenvalues is confirmed for a single interface, as well as for a stack of such interfaces that is thinner than the localization length); and elucidate the effect of coupling to ideal leads ('measuring apparatus') on the conductance of both bulk conductors and dirty interfaces. When a multilayer contains a ballistic layer in between two interfaces, its disorder-averaged conductance oscillates as a function of the Fermi energy. I also address some fundamental issues in quantum transport theory - the relationship between the Kubo formula in the exact state representation and the 'mesoscopic Kubo formula' (which gives the exact zero-temperature conductance of a finite-size sample attached to two semi-infinite ideal leads) is thoroughly re-examined by comparing their outcomes for both the junctions and homogeneous samples. (author)

Calculation of Selected Emissions from Transport Services in Road Public Transport

Directory of Open Access Journals (Sweden)

Konečný Vladimír

2017-01-01

Full Text Available The article deals with road public transport and its impact on the environment. According to the methodology given in EN 16258, CO2 emission value has been calculated. The input data for the calculation and the results are shown in the tables. The declaration is created according to STN CEN / TR 14310, which contains recommendations for compiling environmental reports. Finally, the comparison of the environmental impact of a bus and a passenger car, when converted to one passenger, bus has a lower CO2 emission than a passenger car in that section.

Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

DEFF Research Database (Denmark)

Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.

2004-01-01

of the (gg, gt and tg) rotamers of methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside are (0.13, 0.00, 0.15) and (0.64, 0.00, 0.77) kcal/mol. respectively. The results of the quantum mechanical calculations are compared with the results of calculations using the 20 second...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error...

Optimal calculational schemes for solving multigroup photon transport problem

International Nuclear Information System (INIS)

Dubinin, A.A.; Kurachenko, Yu.A.

1987-01-01

A scheme of complex algorithm for solving multigroup equation of radiation transport is suggested. The algorithm is based on using the method of successive collisions, the method of forward scattering and the spherical harmonics method, and is realized in the FORAP program (FORTRAN, BESM-6 computer). As an example the results of calculating reactor photon transport in water are presented. The considered algorithm being modified may be used for solving neutron transport problems

Integer Quantum Magnon Hall Plateau-Plateau Transition in a Spin Ice Model

OpenAIRE

Xu, Baolong; Ohtsuki, Tomi; Shindou, Ryuichi

2016-01-01

Low-energy magnon bands in a two-dimensional spin ice model become integer quantum magnon Hall bands. By calculating the localization length and the two-terminal conductance of magnon transport, we show that the magnon bands with disorders undergo a quantum phase transition from an integer quantum magnon Hall regime to a conventional magnon localized regime. Finite size scaling analysis as well as a critical conductance distribution shows that the quantum critical point belongs to the same un...

Parallel processing of neutron transport in fuel assembly calculation

International Nuclear Information System (INIS)

Song, Jae Seung

1992-02-01

Group constants, which are used for reactor analyses by nodal method, are generated by fuel assembly calculations based on the neutron transport theory, since one or a quarter of the fuel assembly corresponds to a unit mesh in the current nodal calculation. The group constant calculation for a fuel assembly is performed through spectrum calculations, a two-dimensional fuel assembly calculation, and depletion calculations. The purpose of this study is to develop a parallel algorithm to be used in a parallel processor for the fuel assembly calculation and the depletion calculations of the group constant generation. A serial program, which solves the neutron integral transport equation using the transmission probability method and the linear depletion equation, was prepared and verified by a benchmark calculation. Small changes from the serial program was enough to parallelize the depletion calculation which has inherent parallel characteristics. In the fuel assembly calculation, however, efficient parallelization is not simple and easy because of the many coupling parameters in the calculation and data communications among CPU's. In this study, the group distribution method is introduced for the parallel processing of the fuel assembly calculation to minimize the data communications. The parallel processing was performed on Quadputer with 4 CPU's operating in NURAD Lab. at KAIST. Efficiencies of 54.3 % and 78.0 % were obtained in the fuel assembly calculation and depletion calculation, respectively, which lead to the overall speedup of about 2.5. As a result, it is concluded that the computing time consumed for the group constant generation can be easily reduced by parallel processing on the parallel computer with small size CPU's

Ballistic calculation of nonequilibrium Green's function in nanoscale devices using finite element method

International Nuclear Information System (INIS)

Kurniawan, O; Bai, P; Li, E

2009-01-01

A ballistic calculation of a full quantum mechanical system is presented to study 2D nanoscale devices. The simulation uses the nonequilibrium Green's function (NEGF) approach to calculate the transport properties of the devices. While most available software uses the finite difference discretization technique, our work opts to formulate the NEGF calculation using the finite element method (FEM). In calculating a ballistic device, the FEM gives some advantages. In the FEM, the floating boundary condition for ballistic devices is satisfied naturally. This paper gives a detailed finite element formulation of the NEGF calculation applied to a double-gate MOSFET device with a channel length of 10 nm and a body thickness of 3 nm. The potential, electron density, Fermi functions integrated over the transverse energy, local density of states and the transmission coefficient of the device have been studied. We found that the transmission coefficient is significantly affected by the top of the barrier between the source and the channel, which in turn depends on the gate control. This supports the claim that ballistic devices can be modelled by the transport properties at the top of the barrier. Hence, the full quantum mechanical calculation presented here confirms the theory of ballistic transport in nanoscale devices.

CALCULATION OF POLLUTION DYNAMICS NEAR RAILWAY TERRITORY DURING COAL TRANSPORTATION

Directory of Open Access Journals (Sweden)

M. M. Biliaiev

2017-02-01

Full Text Available Purpose. The article is aimed to develop 3D numerical model for the prediction of atmospheric pollution during transportation of bulk cargo in the railway car. Methodology.To solve this problem, it was developed three-dimensional numerical model, based on the use of the transport equation of dust pollution in the air by the wind and atmospheric turbulent diffusion. For the numerical integration of the simulating equation of the dust transport the implicit difference scheme was used. When constructing a difference scheme, it was carried out prior splitting of the original transport equation into the sequence of solutions of three equations. The first of them takes into account the transport of dust in paths, the second equation – dust transport under the influence of atmospheric turbulent diffusion, and the third equation –change of the dust concentration in the air due to its emissions from the cars.Unknown value of the pollutant concentration at every step of splitting is determined by the explicit scheme – the method of running account, which provides a simple numerical implementation of splitting equations. The developed numerical model is the basis for specialized computer program. On the basis of the constructed numerical model we carried out a computational experiment to assess the level of air pollution at the railway station during the motion of train with coal. Findings. Authors developed 3D numerical model, which belongs to the class of «screening models». This model takes into account the main physical factors affecting the process of dispersion of dust pollution in the atmosphere during coal transportation. The proposed numerical model requires low cost of computer time in the practical implementation on small and medium-power computers. This model can be used for rapid calculations of the dynamics of air pollution when transporting coal by rail. Calculations to determine the pollutant concentration and formation of the

Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode.

Science.gov (United States)

Song, Ce; Wang, Jinyan; Meng, Zhaoliang; Hu, Fangyuan; Jian, Xigao

2018-03-31

Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Unusual interlayer quantum transport behavior caused by the zeroth Landau level in YbMnBi2.

Science.gov (United States)

Liu, J Y; Hu, J; Graf, D; Zou, T; Zhu, M; Shi, Y; Che, S; Radmanesh, S M A; Lau, C N; Spinu, L; Cao, H B; Ke, X; Mao, Z Q

2017-09-21

Relativistic fermions in topological quantum materials are characterized by linear energy-momentum dispersion near band crossing points. Under magnetic fields, relativistic fermions acquire Berry phase of π in cyclotron motion, leading to a zeroth Landau level (LL) at the crossing point, a signature unique to relativistic fermions. Here we report the unusual interlayer quantum transport behavior resulting from the zeroth LL mode observed in the time reversal symmetry breaking type II Weyl semimetal YbMnBi 2 . The interlayer magnetoresistivity and Hall conductivity of this material are found to exhibit surprising angular dependences under high fields, which can be well fitted by a model, which considers the interlayer quantum tunneling transport of the zeroth LL's Weyl fermions. Our results shed light on the unusual role of zeroth LLl mode in transport.The transport behavior of the carriers residing in the lowest Landau level is hard to observe in most topological materials. Here, Liu et al. report a surprising angular dependence of the interlayer magnetoresistivity and Hall conductivity arising from the lowest Landau level under high magnetic field in type II Weyl semimetal YbMnBi 2 .

Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

International Nuclear Information System (INIS)

Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

2003-01-01

Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

Controlling the transport of an ion: classical and quantum mechanical solutions

International Nuclear Information System (INIS)

Fürst, H A; Poschinger, U G; Schmidt-Kaler, F; Singer, K; Goerz, M H; Koch, C P; Murphy, M; Montangero, S; Calarco, T

2014-01-01

The accurate transport of an ion over macroscopic distances represents a challenging control problem due to the different length and time scales that enter and the experimental limitations on the controls that need to be accounted for. Here, we investigate the performance of different control techniques for ion transport in state-of-the-art segmented miniaturized ion traps. We employ numerical optimization of classical trajectories and quantum wavepacket propagation as well as analytical solutions derived from invariant based inverse engineering and geometric optimal control. The applicability of each of the control methods depends on the length and time scales of the transport. Our comprehensive set of tools allows us make a number of observations. We find that accurate shuttling can be performed with operation times below the trap oscillation period. The maximum speed is limited by the maximum acceleration that can be exerted on the ion. When using controls obtained from classical dynamics for wavepacket propagation, wavepacket squeezing is the only quantum effect that comes into play for a large range of trapping parameters. We show that this can be corrected by a compensating force derived from invariant based inverse engineering, without a significant increase in the operation time. (paper)

Microwave emulations and tight-binding calculations of transport in polyacetylene

Energy Technology Data Exchange (ETDEWEB)

Stegmann, Thomas, E-mail: stegmann@icf.unam.mx [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Franco-Villafañe, John A., E-mail: jofravil@fis.unam.mx [Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, 72570 Puebla (Mexico); Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Ortiz, Yenni P. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Kuhl, Ulrich [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Mortessagne, Fabrice, E-mail: fabrice.mortessagne@unice.fr [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Seligman, Thomas H. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Centro Internacional de Ciencias, 62210 Cuernavaca (Mexico)

2017-01-05

A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene. - Highlights: • Electronic transport in individual polyacetylene chains is studied. • Microwave emulation experiments and tight-binding calculations agree well. • In long chains a band-gap opens due the dimerization of the chain. • In short chains edge atoms cause strong resonance peaks in the center of the band-gap.

Microwave emulations and tight-binding calculations of transport in polyacetylene

International Nuclear Information System (INIS)

Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene. - Highlights: • Electronic transport in individual polyacetylene chains is studied. • Microwave emulation experiments and tight-binding calculations agree well. • In long chains a band-gap opens due the dimerization of the chain. • In short chains edge atoms cause strong resonance peaks in the center of the band-gap.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

Science.gov (United States)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

Load Balancing of Parallel Monte Carlo Transport Calculations

International Nuclear Information System (INIS)

Procassini, R J; O'Brien, M J; Taylor, J M

2005-01-01

The performance of parallel Monte Carlo transport calculations which use both spatial and particle parallelism is increased by dynamically assigning processors to the most worked domains. Since he particle work load varies over the course of the simulation, this algorithm determines each cycle if dynamic load balancing would speed up the calculation. If load balancing is required, a small number of particle communications are initiated in order to achieve load balance. This method has decreased the parallel run time by more than a factor of three for certain criticality calculations

Quantum ballistic transport by interacting two-electron states in quasi-one-dimensional channels

Energy Technology Data Exchange (ETDEWEB)

Huang, Danhong [Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico 87117 (United States); Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Gumbs, Godfrey [Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Abranyos, Yonatan [Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States); Pepper, Michael; Kumar, Sanjeev [Department of Electronic and Electrical Engineering, University College London, London, WC1E 7JE (United Kingdom); London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH (United Kingdom)

2015-11-15

For quantum ballistic transport of electrons through a short conduction channel, the role of Coulomb interaction may significantly modify the energy levels of two-electron states at low temperatures as the channel becomes wide. In this regime, the Coulomb effect on the two-electron states is calculated and found to lead to four split energy levels, including two anticrossing-level and two crossing-level states. Moreover, due to the interplay of anticrossing and crossing effects, our calculations reveal that the ground two-electron state will switch from one anticrossing state (strong confinement) to a crossing state (intermediate confinement) as the channel width gradually increases and then back to the original anticrossing state (weak confinement) as the channel width becomes larger than a threshold value. This switching behavior leaves a footprint in the ballistic conductance as well as in the diffusion thermoelectric power of electrons. Such a switching is related to the triple spin degeneracy as well as to the Coulomb repulsion in the central region of the channel, which separates two electrons away and pushes them to different channel edges. The conductance reoccurrence region expands from the weak to the intermediate confinement regime with increasing electron density.

NATO Advanced Study Institute on International Summer School on Chaotic Dynamics and Transport in Classical and Quantum Systems

CERN Document Server

Collet, P; Métens, S; Neishtadt, A; Zaslavsky, G; Chaotic Dynamics and Transport in Classical and Quantum Systems

2005-01-01

This book offers a modern updated review on the most important activities in today dynamical systems and statistical mechanics by some of the best experts in the domain. It gives a contemporary and pedagogical view on theories of classical and quantum chaos and complexity in hamiltonian and ergodic systems and their applications to anomalous transport in fluids, plasmas, oceans and atom-optic devices and to control of chaotic transport. The book is issued from lecture notes of the International Summer School on "Chaotic Dynamics and Transport in Classical and Quantum Systems" held in Cargèse (Corsica) 18th to the 30th August 2003. It reflects the spirit of the School to provide lectures at the post-doctoral level on basic concepts and tools. The first part concerns ergodicity and mixing, complexity and entropy functions, SRB measures, fractal dimensions and bifurcations in hamiltonian systems. Then, models of dynamical evolutions of transport processes in classical and quantum systems have been largely expla...

Discussion of electron cross sections for transport calculations

International Nuclear Information System (INIS)

Berger, M.J.

1983-01-01

This paper deals with selected aspects of the cross sections needed as input for transport calculations and for the modeling of radiation effects in biological materials. Attention is centered mainly on the cross sections for inelastic interactions between electrons and water molecules and the use of these cross sections for the calculation of energy degradation spectra and of ionization and excitation yields. 40 references, 3 figures, 1 table

Quantum transport in topological semimetals under magnetic fields

Science.gov (United States)

Lu, Hai-Zhou; Shen, Shun-Qing

2017-06-01

Topological semimetals are three-dimensional topological states of matter, in which the conduction and valence bands touch at a finite number of points, i.e., the Weyl nodes. Topological semimetals host paired monopoles and antimonopoles of Berry curvature at the Weyl nodes and topologically protected Fermi arcs at certain surfaces. We review our recent works on quantum transport in topological semimetals, according to the strength of the magnetic field. At weak magnetic fields, there are competitions between the positive magnetoresistivity induced by the weak anti-localization effect and negative magnetoresistivity related to the nontrivial Berry curvature. We propose a fitting formula for the magnetoconductivity of the weak anti-localization. We expect that the weak localization may be induced by inter-valley effects and interaction effect, and occur in double-Weyl semimetals. For the negative magnetoresistance induced by the nontrivial Berry curvature in topological semimetals, we show the dependence of the negative magnetoresistance on the carrier density. At strong magnetic fields, specifically, in the quantum limit, the magnetoconductivity depends on the type and range of the scattering potential of disorder. The high-field positive magnetoconductivity may not be a compelling signature of the chiral anomaly. For long-range Gaussian scattering potential and half filling, the magnetoconductivity can be linear in the quantum limit. A minimal conductivity is found at the Weyl nodes although the density of states vanishes there.

Uncertainty analysis of neutron transport calculation

International Nuclear Information System (INIS)

Oka, Y.; Furuta, K.; Kondo, S.

1987-01-01

A cross section sensitivity-uncertainty analysis code, SUSD was developed. The code calculates sensitivity coefficients for one and two-dimensional transport problems based on the first order perturbation theory. Variance and standard deviation of detector responses or design parameters can be obtained using cross section covariance matrix. The code is able to perform sensitivity-uncertainty analysis for secondary neutron angular distribution(SAD) and secondary neutron energy distribution(SED). Covariances of 6 Li and 7 Li neutron cross sections in JENDL-3PR1 were evaluated including SAD and SED. Covariances of Fe and Be were also evaluated. The uncertainty of tritium breeding ratio, fast neutron leakage flux and neutron heating was analysed on four types of blanket concepts for a commercial tokamak fusion reactor. The uncertainty of tritium breeding ratio was less than 6 percent. Contribution from SAD/SED uncertainties are significant for some parameters. Formulas to estimate the errors of numerical solution of the transport equation were derived based on the perturbation theory. This method enables us to deterministically estimate the numerical errors due to iterative solution, spacial discretization and Legendre polynomial expansion of transfer cross-sections. The calculational errors of the tritium breeding ratio and the fast neutron leakage flux of the fusion blankets were analysed. (author)

LTRACK: Beam-transport calculation including wakefield effects

International Nuclear Information System (INIS)

Chan, K.C.D.; Cooper, R.K.

1988-01-01

LTRACK is a first-order beam-transport code that includes wakefield effects up to quadrupole modes. This paper will introduce the readers to this computer code by describing the history, the method of calculations, and a brief summary of the input/output information. Future plans for the code will also be described

Low rank approximation method for efficient Green's function calculation of dissipative quantum transport

Science.gov (United States)

Zeng, Lang; He, Yu; Povolotskyi, Michael; Liu, XiaoYan; Klimeck, Gerhard; Kubis, Tillmann

2013-06-01

In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied to inelastic transport in various semiconductor nanodevices. Detailed benchmarks with exact NEGF solutions show (1) a very good agreement between approximated and exact NEGF results, (2) a significant reduction of the required memory, and (3) a large reduction of the computational time (a factor of speed up as high as 150 times is observed). A non-recursive solution of the inelastic NEGF transport equations of a 1000 nm long resistor on standard hardware illustrates nicely the capability of this new method.

Magneto-transport study of quantum phases in wide GaAs quantum wells

Science.gov (United States)

Liu, Yang

In this thesis we study several quantum phases in very high quality two-dimensional electron systems (2DESs) confined to GaAs single wide quantum wells (QWs). In these systems typically two electric subbands are occupied. By controlling the electron density as well as the QW symmetry, we can fine tune the cyclotron and subband separation energies, so that Landau levels (LLs) belonging to different subbands cross at the Fermi energy EF. The additional subband degree of freedom enables us to study different quantum phases. Magneto-transport measurements at fixed electron density n and various QW symmetries reveal a remarkable pattern for the appearance and disappearance of fractional quantum Hall (FQH) states at LL filling factors nu = 10/3, 11/3, 13/3, 14/3, 16/3, and 17/3. These q/3 states are stable and strong as long as EF lies in a ground-state (N = 0) LL, regardless of whether that level belongs to the symmetric or the anti-symmetric subband. We also observe subtle and distinct evolutions near filling factors nu = 5/2 and 7/2, as we change the density n, or the symmetry of the charge distribution. The even-denominator FQH states are observed at nu = 5/2, 7/2, 9/2 and 11/2 when EF lies in the N= 1 LLs of the symmetric subband (the S1 levels). As we increase n, the nu = 5/2 FQH state suddenly disappears and turns into a compressible state once EF moves to the spin-up, N = 0, anti-symmetric LL (the A0 ↑ level). The sharpness of this disappearance suggests a first-order transition from a FQH to a compressible state. Moreover, thanks to the renormalization of the susbband energy separation in a well with asymmetric change distribution, two LLs can get pinned to each other when they are crossing at E F. We observe a remarkable consequence of such pinning: There is a developing FQH state when the LL filling factor of the symmetric subband nuS equals 5/2 while the antisymmetric subband has filling 1 < nuA <2. Next, we study the evolution of the nu=5/2 and 7/2 FQH

Carrier transport in THz quantum cascade lasers: Are Green's functions necessary?

Energy Technology Data Exchange (ETDEWEB)

Matyas, A; Jirauschek, C [Emmy Noether Research Group ' Modeling of Quantum Cascade Devices' , TU Muenchen, D-80333 Muenchen (Germany); Kubis, T [Walter Schottky Institute, TU Muenchen, D-85748 Garching (Germany); Lugli, P, E-mail: alparmat@mytum.d [Institute of Nanoelectronics, TU Muenchen, D-80333 Muenchen (Germany)

2009-11-15

We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green's functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a qualitative and quantitative agreement of both methods. Therefore, we show that THz-QCLs can be successfully optimized utilizing the numerically efficient EMC method.

Quantum Spin Transport in Mesoscopic Interferometer

Directory of Open Access Journals (Sweden)

Zein W. A.

2007-10-01

Full Text Available Spin-dependent conductance of ballistic mesoscopic interferometer is investigated. The quantum interferometer is in the form of ring, in which a quantum dot is embedded in one arm. This quantum dot is connected to one lead via tunnel barrier. Both Aharonov- Casher and Aharonov-Bohm e ects are studied. Our results confirm the interplay of spin-orbit coupling and quantum interference e ects in such confined quantum systems. This investigation is valuable for spintronics application, for example, quantum information processing.

Prospects in deterministic three dimensional whole-core transport calculations

International Nuclear Information System (INIS)

Sanchez, Richard

2012-01-01

The point we made in this paper is that, although detailed and precise three-dimensional (3D) whole-core transport calculations may be obtained in the future with massively parallel computers, they would have an application to only some of the problems of the nuclear industry, more precisely those regarding multiphysics or for methodology validation or nuclear safety calculations. On the other hand, typical design reactor cycle calculations comprising many one-point core calculations can have very strict constraints in computing time and will not directly benefit from the advances in computations in large scale computers. Consequently, in this paper we review some of the deterministic 3D transport methods which in the very near future may have potential for industrial applications and, even with low-order approximations such as a low resolution in energy, might represent an advantage as compared with present industrial methodology, for which one of the main approximations is due to power reconstruction. These methods comprise the response-matrix method and methods based on the two-dimensional (2D) method of characteristics, such as the fusion method.

CALCULATING BEDLOAD TRANSPORT IN RIVERS: CONCEPTS, CALCULUS ROUTINES AND APPLICATION

Directory of Open Access Journals (Sweden)

Hudson de Azevedo Macedo

2017-10-01

Full Text Available Rivers are immensely important to human activities such as water supply, navigation, energy generation, and agriculture. They are also an important morphodynamic agent of erosion, transport and deposition. Their capacity to transport sediment depends on their hydraulic characteristics and can be predicted by mathematical models. Several mathematical models can be used to compute bed-load transport. Each one is appropriately better for certain conditions. In this paper, we present an application built in Microsoft Excel to compute the bed-load transport in rivers based on the Van Rijn mathematical model. The Van Rijn model is appropriate for rivers transporting sandy sediments in conditions of subcritical flow. Hydraulic parameters such as channel slope, stream power, and Reynolds and Froude numbers can be calculated using the application proposed here. The application was tested in the Paraná River and results from the calculations are consistent with data obtained from fieldwork surveys. The error of the application was only 20%, which shows good agreement of the model with survey values.

Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

International Nuclear Information System (INIS)

Miao, K.; Charles, J.; Klimeck, G.; Sadasivam, S.; Fisher, T. S.; Kubis, T.

2016-01-01

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

Science.gov (United States)

Miao, K.; Sadasivam, S.; Charles, J.; Klimeck, G.; Fisher, T. S.; Kubis, T.

2016-03-01

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

Energy Technology Data Exchange (ETDEWEB)

Miao, K., E-mail: kmiao@purdue.edu; Charles, J.; Klimeck, G. [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Network for Computational Nanotechnology, Purdue University, West Lafayette, Indiana 47907 (United States); Sadasivam, S.; Fisher, T. S. [School of Mechanical Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Kubis, T. [Network for Computational Nanotechnology, Purdue University, West Lafayette, Indiana 47907 (United States)

2016-03-14

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

Transport phenomena in strongly correlated Fermi liquids

CERN Document Server

Kontani, Hiroshi

2013-01-01

In conventional metals, various transport coefficients are scaled according to the quasiparticle relaxation time, \\tau, which implies that the relaxation time approximation (RTA) holds well. However, such a simple scaling does not hold in many strongly correlated electron systems, reflecting their unique electronic states. The most famous example would be cuprate high-Tc superconductors (HTSCs), where almost all the transport coefficients exhibit a significant deviation from the RTA results. To better understand the origin of this discrepancy, we develop a method for calculating various transport coefficients beyond the RTA by employing field theoretical techniques. Near the magnetic quantum critical point, the current vertex correction (CVC), which describes the electron-electron scattering beyond the relaxation time approximation, gives rise to various anomalous transport phenomena. We explain anomalous transport phenomena in cuprate HTSCs and other metals near their magnetic or orbital quantum critical poi...

Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics

Science.gov (United States)

Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...

Influence of quantum phase transition on spin transport in the quantum antiferromagnet in the honeycomb lattice

Science.gov (United States)

Lima, L. S.

2017-06-01

We use the SU(3) Schwinger boson theory to study the spin transport properties of the two-dimensional anisotropic frustrated Heisenberg model in a honeycomb lattice at T = 0 with single ion anisotropy and third neighbor interactions. We have investigated the behavior of the spin conductivity for this model that presents exchange interactions J1 , J2 and J3 . We study the spin transport in the Bose-Einstein condensation regime where the bosons tz are condensed. Our results show an influence of the quantum phase transition point on the spin conductivity behavior. We also have made a diagrammatic expansion for the Green-function and did not obtain any significant change of the results.

Inelastic Quantum Transport in Superlattices: Success and Failure of the Boltzmann Equation

DEFF Research Database (Denmark)

Wacker, Andreas; Jauho, Antti-Pekka; Rott, Stephan

1999-01-01

the whole held range from linear response to negative differential conductivity. The quantum results are compared with the respective results obtained from a Monte Carlo solution of the Boltzmann equation. Our analysis thus sets the limits of validity for the semiclassical theory in a nonlinear transport...

Calculations of the transport properties within the PAW formalism

Energy Technology Data Exchange (ETDEWEB)

Mazevet, S.; Torrent, M.; Recoules, V.; Jollet, F. [CEA Bruyeres-le-Chatel, DIF, 91 (France)

2010-07-01

We implemented the calculation of the transport properties within the PAW formalism in the ABINIT code. This feature allows the calculation of the electrical and optical properties, including the XANES spectrum, as well as the electronic contribution to the thermal conductivity. We present here the details of the implementation and results obtained for warm dense aluminum plasma. (authors)

Analysis of error in Monte Carlo transport calculations

International Nuclear Information System (INIS)

Booth, T.E.

1979-01-01

The Monte Carlo method for neutron transport calculations suffers, in part, because of the inherent statistical errors associated with the method. Without an estimate of these errors in advance of the calculation, it is difficult to decide what estimator and biasing scheme to use. Recently, integral equations have been derived that, when solved, predicted errors in Monte Carlo calculations in nonmultiplying media. The present work allows error prediction in nonanalog Monte Carlo calculations of multiplying systems, even when supercritical. Nonanalog techniques such as biased kernels, particle splitting, and Russian Roulette are incorporated. Equations derived here allow prediction of how much a specific variance reduction technique reduces the number of histories required, to be weighed against the change in time required for calculation of each history. 1 figure, 1 table

Prospect of quantum anomalous Hall and quantum spin Hall effect in doped kagome lattice Mott insulators.

Science.gov (United States)

Guterding, Daniel; Jeschke, Harald O; Valentí, Roser

2016-05-17

Electronic states with non-trivial topology host a number of novel phenomena with potential for revolutionizing information technology. The quantum anomalous Hall effect provides spin-polarized dissipation-free transport of electrons, while the quantum spin Hall effect in combination with superconductivity has been proposed as the basis for realizing decoherence-free quantum computing. We introduce a new strategy for realizing these effects, namely by hole and electron doping kagome lattice Mott insulators through, for instance, chemical substitution. As an example, we apply this new approach to the natural mineral herbertsmithite. We prove the feasibility of the proposed modifications by performing ab-initio density functional theory calculations and demonstrate the occurrence of the predicted effects using realistic models. Our results herald a new family of quantum anomalous Hall and quantum spin Hall insulators at affordable energy/temperature scales based on kagome lattices of transition metal ions.

Contribution to gamma ray transport calculation in heterogeneous media

International Nuclear Information System (INIS)

Bourdet, L.

1985-04-01

This thesis presents the development of gamma transport calculation codes in three dimension heterogeneous geometries. These codes allow us to define the protection against gamma-rays or verify their efficiency. The laws that govern the interactions of gamma-rays with matters are briefly revised. A library with the all necessary constants for these codes is created. TRIPOLI-2, a code that treats in exact way the neutron transport in matters using Monte-Carlo method, has been adapted to deal with the transport of gamma-rays in matters as well. TRINISHI, a code which considers only one collision, has been realized to treat heterogeneous geometries containing voids. Elaborating a formula that calculates the albedo for gamma-ray reflection (the code ALBANE) allows us to solve the problem of gamma-ray reflection on plane surfaces. NARCISSE-2 deals with gamma-rays that suffer only one reflection on the inner walls of any closed volume (rooms, halls...) [fr

HAMMER, 1-D Multigroup Neutron Transport Infinite System Cell Calculation for Few-Group Diffusion Calculation

International Nuclear Information System (INIS)

Honeck, H.C.

1984-01-01

1 - Description of problem or function: HAMMER performs infinite lattice, one-dimensional cell multigroup calculations, followed (optionally) by one-dimensional, few-group, multi-region reactor calculations with neutron balance edits. 2 - Method of solution: Infinite lattice parameters are calculated by means of multigroup transport theory, composite reactor parameters by few-group diffusion theory. 3 - Restrictions on the complexity of the problem: - Cell calculations - maxima of: 30 thermal groups; 54 epithermal groups; 20 space points; 20 regions; 18 isotopes; 10 mixtures; 3 thermal up-scattering mixtures; 200 resonances per group; no overlap or interference; single level only. - Reactor calculations - maxima of : 40 regions; 40 mixtures; 250 space points; 4 groups

The Landauer-Büttiker formula and resonant quantum transport

DEFF Research Database (Denmark)

Cornean, Horia; Jensen, Arne; Moldoveanu, Valeriu

2006-01-01

We give a short presentation of two recent results. The first one is a rigorous proof of the Landauer-Büttiker formula, and the second one concerns resonant quantum transport. The detailed results are in [2]. In the last section we present the results of som numerical computations on a model system....... Concerning the literature, then see the starting point of our work [6]. In [4] a related, but different, problem is studied. See also [5] and the recent work [1]....

The Landauer-Büttiker formula and resonant quantum transport

DEFF Research Database (Denmark)

Cornean, Horia Decebal; Jensen, Arne; Moldoveanu, Valeriu

We give a short presentation of two recent results. The firrst one is a rigorous proof of the Landauer-Büttiker formula, and the second one concerns resonant quantum transport. The detailed results are in [2]. In the last section we present the results of some numerical computations on a model...... system.Concerning the literature, then see the starting point of our work, [6]. In [4] a related, but different, problem is studied. See also [5] and the recentwork [1]....

Transport calculation of medium-energy protons and neutrons by Monte Carlo method

International Nuclear Information System (INIS)

Ban, Syuuichi; Hirayama, Hideo; Katoh, Kazuaki.

1978-09-01

A Monte Carlo transport code, ARIES, has been developed for protons and neutrons at medium energy (25 -- 500 MeV). Nuclear data provided by R.G. Alsmiller, Jr. were used for the calculation. To simulate the cascade development in the medium, each generation was represented by a single weighted particle and an average number of emitted particles was used as the weight. Neutron fluxes were stored by the collisions density method. The cutoff energy was set to 25 MeV. Neutrons below the cutoff were stored to be used as the source for the low energy neutron transport calculation upon the discrete ordinates method. Then transport calculations were performed for both low energy neutrons (thermal -- 25 MeV) and secondary gamma-rays. Energy spectra of emitted neutrons were calculated and compared with those of published experimental and calculated results. The agreement was good for the incident particles of energy between 100 and 500 MeV. (author)

Quantum field kinetics of QCD: Quark-gluon transport theory for light-cone-dominated processes

International Nuclear Information System (INIS)

Geiger, K.

1996-01-01

A quantum-kinetic formalism is developed to study the dynamical interplay of quantum and statistical-kinetic properties of nonequilibrium multiparton systems produced in high-energy QCD processes. The approach provides the means to follow the quantum dynamics in both space-time and energy-momentum, starting from an arbitrary initial configuration of high-momentum quarks and gluons. Using a generalized functional integral representation and adopting the open-quote open-quote closed-time-path close-quote close-quote Green function techniques, a self-consistent set of equations of motions is obtained: a Ginzburg-Landau equation for a possible color background field, and Dyson-Schwinger equations for the two-point functions of the gluon and quark fields. By exploiting the open-quote open-quote two-scale nature close-quote close-quote of light-cone-dominated QCD processes, i.e., the separation between the quantum scale that specifies the range of short-distance quantum fluctuations, and the kinetic scale that characterizes the range of statistical binary interactions, the quantum field equations of motion are converted into a corresponding set of open-quote open-quote renormalization equations close-quote close-quote and open-quote open-quote transport equations.close-quote close-quote The former describe renormalization and dissipation effects through the evolution of the spectral density of individual, dressed partons, whereas the latter determine the statistical occurrence of scattering processes among these dressed partons. The renormalization equations and the transport equations are coupled, and, hence, must be solved self-consistently. This amounts to evolving the multiparton system, from a specified initial configuration, in time and full seven-dimensional phase space, constrained by the Heisenberg uncertainty principle. (Abstract Truncated)

Lagrangian Transport Calculations Using UARS Data. Part 2; Ozone

Science.gov (United States)

Manney, Gloria L.; Zurek, R. W.; Froidevaux, L.; Waters, J. W.; ONeill, A.; Swinbank, R.

1995-01-01

Trajectory calculations are used to examine ozone transport in the polar winter stratosphere during periods of the Upper Atmosphere Research Satellite (UARS) observations. The value of these calculations for determining mass transport was demonstrated previously using UARS observations of long-lived tracers, In the middle stratosphere, the overall ozone behavior observed by the Microwave Limb Sounder in the polar vortex is reproduced by this purely dynamical model. Calculations show the evolution of ozone in the lower stratosphere during early winter to be dominated by dynamics in December 1992 in the Arctic. Calculations for June 1992 in the Antarctic show evidence of chemical ozone destruction and indicate that approx. 50% of the chemical destruction may be masked by dynamical effects, mainly diabatic descent, which bring higher ozone into the lower-stratospheric vortex. Estimating differences between calculated and observed fields suggests that dynamical changes masked approx. 20% - 35% of chemical ozone loss during late February and early March 1993 in the Arctic. In the Antarctic late winter, in late August and early September 1992, below approx. 520 K, the evolution of vortex-averaged ozone is entirely dominated by chemical effects; above this level, however, chemical ozone depletion can be partially or completely masked by dynamical effects. Our calculations for 1992 showed that chemical loss was nearly completely compensated by increases due to diabatic descent at 655 K.

Solvable model of spin-dependent transport through a finite array of quantum dots

International Nuclear Information System (INIS)

Avdonin, S A; Dmitrieva, L A; Kuperin, Yu A; Sartan, V V

2005-01-01

The problem of spin-dependent transport of electrons through a finite array of quantum dots attached to a 1D quantum wire (spin gun) for various semiconductor materials is studied. The Breit-Fermi term for spin-spin interaction in the effective Hamiltonian of the device is shown to result in a dependence of transmission coefficient on the spin orientation. The difference of transmission probabilities for singlet and triplet channels can reach a few per cent for a single quantum dot. For several quantum dots in the array due to interference effects it can reach approximately 100% for some energy intervals. For the same energy intervals the conductance of the device reaches the value ∼1 in [e 2 /πℎ] units. As a result a model of the spin gun which transforms the spin-unpolarized electron beam into a completely polarized one is suggested

Modeling Dynamic Objects in Monte Carlo Particle Transport Calculations

International Nuclear Information System (INIS)

Yegin, G.

2008-01-01

In this study, the Multi-Geometry geometry modeling technique was improved in order to handle moving objects in a Monte Carlo particle transport calculation. In the Multi-Geometry technique, the geometry is a superposition of objects not surfaces. By using this feature, we developed a new algorithm which allows a user to make enable or disable geometry elements during particle transport. A disabled object can be ignored at a certain stage of a calculation and switching among identical copies of the same object located adjacent poins during a particle simulation corresponds to the movement of that object in space. We called this powerfull feature as Dynamic Multi-Geometry technique (DMG) which is used for the first time in Brachy Dose Monte Carlo code to simulate HDR brachytherapy treatment systems. Our results showed that having disabled objects in a geometry does not effect calculated dose values. This technique is also suitable to be used in other areas such as IMRT treatment planning systems

Strain induced effects on the transport properties of metamorphic InAlAs/InGaAs quantum wells

International Nuclear Information System (INIS)

Capotondi, F.; Biasiol, G.; Ercolani, D.; Grillo, V.; Carlino, E.; Romanato, F.; Sorba, L.

2005-01-01

The relationship between structural and low-temperature transport properties is explored for In x Al 1 - x As/In x Ga 1 - x As metamorphic quantum wells with x > 0.7 grown on GaAs by molecular beam epitaxy. Different step-graded buffer layers are used to gradually adapt the in-plane lattice parameter from the GaAs towards the InGaAs value. We show that using buffer layers with a suitable maximum In content the residual compressive strain in the quantum well region can be strongly reduced. Samples with virtually no residual strain in the quantum well region show a low-temperature electron mobility up to 29 m 2 /V s while for samples with higher residual compressive strain the low-temperature mobility is reduced. Furthermore, for samples with buffers inducing a tensile strain in the quantum well region, deep grooves are observed on the surface, and in correspondence we notice a strong deterioration of the low-temperature transport properties

Valley-polarized quantum transport generated by gauge fields in graphene

Science.gov (United States)

Settnes, Mikkel; Garcia, Jose H.; Roche, Stephan

2017-09-01

We report on the possibility to simultaneously generate in graphene a bulk valley-polarized dissipative transport and a quantum valley Hall effect by combining strain-induced gauge fields and real magnetic fields. Such unique phenomenon results from a ‘resonance/anti-resonance’ effect driven by the superposition/cancellation of superimposed gauge fields which differently affect time reversal symmetry. The onset of a valley-polarized Hall current concomitant to a dissipative valley-polarized current flow in the opposite valley is revealed by a {{e}2}/h Hall conductivity plateau. We employ efficient linear scaling Kubo transport methods combined with a valley projection scheme to access valley-dependent conductivities and show that the results are robust against disorder.

Tuning the effects of Landau level mixing on anisotropic transport in quantum Hall systems

International Nuclear Information System (INIS)

Smith, Peter M; Kennett, Malcolm P

2012-01-01

Electron-electron interactions in half-filled high Landau levels in two-dimensional electron gases in a strong perpendicular magnetic field can lead to states with anisotropic longitudinal resistance. This longitudinal resistance is generally believed to arise from broken rotational invariance, which is indicated by charge density wave order in Hartree-Fock calculations. We use the Hartree-Fock approximation to study the influence of externally tuned Landau level mixing on the formation of interaction-induced states that break rotational invariance in two-dimensional electron and hole systems. We focus on the situation when there are two non-interacting states in the vicinity of the Fermi level and construct a Landau theory to study coupled charge density wave order that can occur as interactions are tuned and the filling or mixing are varied. We consider numerically a specific example where mixing is tuned externally through Rashba spin-orbit coupling. We calculate the phase diagram and find the possibility of ordering involving coupled striped or triangular charge density waves in the two levels. Our results may be relevant to recent transport experiments on quantum Hall nematics in which Landau level mixing plays an important role. (paper)

Transportation channels calculation method in MATLAB

International Nuclear Information System (INIS)

Averyanov, G.P.; Budkin, V.A.; Dmitrieva, V.V.; Osadchuk, I.O.; Bashmakov, Yu.A.

2014-01-01

Output devices and charged particles transport channels are necessary components of any modern particle accelerator. They differ both in sizes and in terms of focusing elements depending on particle accelerator type and its destination. A package of transport line designing codes for magnet optical channels in MATLAB environment is presented in this report. Charged particles dynamics in a focusing channel can be studied easily by means of the matrix technique. MATLAB usage is convenient because its information objects are matrixes. MATLAB allows the use the modular principle to build the software package. Program blocks are small in size and easy to use. They can be executed separately or commonly. A set of codes has a user-friendly interface. Transport channel construction consists of focusing lenses (doublets and triplets). The main of the magneto-optical channel parameters are total length and lens position and parameters of the output beam in the phase space (channel acceptance, beam emittance - beam transverse dimensions, particles divergence and image stigmaticity). Choice of the channel operation parameters is based on the conditions for satisfying mutually competing demands. And therefore the channel parameters calculation is carried out by using the search engine optimization techniques.

Feasibility study on embedded transport core calculations

International Nuclear Information System (INIS)

Ivanov, B.; Zikatanov, L.; Ivanov, K.

2007-01-01

The main objective of this study is to develop an advanced core calculation methodology based on embedded diffusion and transport calculations. The scheme proposed in this work is based on embedded diffusion or SP 3 pin-by-pin local fuel assembly calculation within the framework of the Nodal Expansion Method (NEM) diffusion core calculation. The SP 3 method has gained popularity in the last 10 years as an advanced method for neutronics calculation. NEM is a multi-group nodal diffusion code developed, maintained and continuously improved at the Pennsylvania State University. The developed calculation scheme is a non-linear iteration process, which involves cross-section homogenization, on-line discontinuity factors generation, and boundary conditions evaluation by the global solution passed to the local calculation. In order to accomplish the local calculation, a new code has been developed based on the Finite Elements Method (FEM), which is capable of performing both diffusion and SP 3 calculations. The new code will be used in the framework of the NEM code in order to perform embedded pin-by-pin diffusion and SP 3 calculations on fuel assembly basis. The development of the diffusion and SP 3 FEM code is presented first following by its application to several problems. Description of the proposed embedded scheme is provided next as well as the obtained preliminary results of the C3 MOX benchmark. The results from the embedded calculations are compared with direct pin-by-pin whole core calculations in terms of accuracy and efficiency followed by conclusions made about the feasibility of the proposed embedded approach. (authors)

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

International Nuclear Information System (INIS)

Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy

2015-01-01

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Energy Technology Data Exchange (ETDEWEB)

Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)

2015-07-28

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

Calculations on safe storage and transportation of radioactive materials

Energy Technology Data Exchange (ETDEWEB)

Hathout, A M; El-Messiry, A M; Amin, E [National Center for Nuclear Safety and Radiation Control and AEA, Cairo (Egypt)

1997-12-31

In this work the safe storage and transportation of fresh fuel as a radioactive material studied. Egypt planned ET RR 2 reactor which is of relatively high power and would require adequate handling and transportation. Therefore, the present work is initiated to develop a procedure for safe handling and transportation of radioactive materials. The possibility of reducing the magnitude of radiation transmitted on the exterior of the packages is investigated. Neutron absorbers are used to decrease the neutron flux. Criticality calculations are carried out to ensure the achievement of subcriticality so that the inherent safety can be verified. The discrete ordinate transport code ANISN was used. The results show good agreement with other techniques. 2 figs., 2 tabs.

Electrochemical control of quantum interference in anthraquinone-based molecular switches

DEFF Research Database (Denmark)

Markussen, Troels; Schiøtz, Jakob; Thygesen, Kristian Sommer

2010-01-01

Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone-based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to destructive quantum interference present in the anthraquinone...... of hopping via the localized orbitals. The topology of the tight-binding model, which is dictated by the symmetries of the molecular orbitals, determines the amount of quantum interference....

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Directory of Open Access Journals (Sweden)

Beata Szefler

2014-09-01

Full Text Available In this review article, four ideas are discussed: (a aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b polybenzene networks, from construction to energetic and vibrational spectra computations; (c quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.

Finite speed heat transport in a quantum spin chain after quenched local cooling

Science.gov (United States)

Fries, Pascal; Hinrichsen, Haye

2017-04-01

We study the dynamics of an initially thermalized spin chain in the quantum XY-model, after sudden coupling to a heat bath of lower temperature at one end of the chain. In the semi-classical limit we see an exponential decay of the system-bath heatflux by exact solution of the reduced dynamics. In the full quantum description however, we numerically find the heatflux to reach intermediate plateaus where it is approximately constant—a phenomenon that we attribute to the finite speed of heat transport via spin waves.

Quantum mechanics over sets

Science.gov (United States)

Ellerman, David

2014-03-01

In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantum mechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.

Accounting for chemical kinetics in field scale transport calculations

International Nuclear Information System (INIS)

Bryan, N.D.

2005-01-01

The modelling of column experiments has shown that the humic acid mediated transport of metal ions is dominated by the non-exchangeable fraction. Metal ions enter this fraction via the exchangeable fraction, and may transfer back again. However, in both directions these chemical reactions are slow. Whether or not a kinetic description of these processes is required during transport calculations, or an assumption of local equilibrium will suffice, will depend upon the ratio of the reaction half-time to the residence time of species within the groundwater column. If the flow rate is sufficiently slow or the reaction sufficiently fast then the assumption of local equilibrium is acceptable. Alternatively, if the reaction is sufficiently slow (or the flow rate fast), then the reaction may be 'decoupled', i.e. removed from the calculation. These distinctions are important, because calculations involving chemical kinetics are computationally very expensive, and should be avoided wherever possible. In addition, column experiments have shown that the sorption of humic substances and metal-humate complexes may be significant, and that these reactions may also be slow. In this work, a set of rules is presented that dictate when the local equilibrium and decoupled assumptions may be used. In addition, it is shown that in all cases to a first approximation, the behaviour of a kinetically controlled species, and in particular its final distribution against distance at the end of a calculation, depends only upon the ratio of the reaction first order rate to the residence time, and hence, even in the region where the simplifications may not be used, the behaviour is predictable. In this way, it is possible to obtain an estimate of the migration of these species, without the need for a complex transport calculation. (orig.)

Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy

International Nuclear Information System (INIS)

Tyszka, K.; Moraru, D.; Samanta, A.; Mizuno, T.; Tabe, M.; Jabłoński, R.

2015-01-01

We comparatively study donor-induced quantum dots in Si nanoscale-channel transistors for a wide range of doping concentration by analysis of single-electron tunneling transport and surface potential measured by Kelvin probe force microscopy (KPFM). By correlating KPFM observations of donor-induced potential landscapes with simulations based on Thomas-Fermi approximation, it is demonstrated that single-electron tunneling transport at lowest gate voltages (for smallest coverage of screening electrons) is governed most frequently by only one dominant quantum dot, regardless of doping concentration. Doping concentration, however, primarily affects the internal structure of the quantum dot. At low concentrations, individual donors form most of the quantum dots, i.e., “donor-atom” quantum dots. In contrast, at high concentrations above metal-insulator transition, closely placed donors instead of individual donors form more complex quantum dots, i.e., “donor-cluster” quantum dots. The potential depth of these “donor-cluster” quantum dots is significantly reduced by increasing gate voltage (increasing coverage of screening electrons), leading to the occurrence of multiple competing quantum dots

Time-dependent quantum transport through an interacting quantum dot beyond sequential tunneling: second-order quantum rate equations

International Nuclear Information System (INIS)

Dong, B; Ding, G H; Lei, X L

2015-01-01

A general theoretical formulation for the effect of a strong on-site Coulomb interaction on the time-dependent electron transport through a quantum dot under the influence of arbitrary time-varying bias voltages and/or external fields is presented, based on slave bosons and the Keldysh nonequilibrium Green's function (GF) techniques. To avoid the difficulties of computing double-time GFs, we generalize the propagation scheme recently developed by Croy and Saalmann to combine the auxiliary-mode expansion with the celebrated Lacroix's decoupling approximation in dealing with the second-order correlated GFs and then establish a closed set of coupled equations of motion, called second-order quantum rate equations (SOQREs), for an exact description of transient dynamics of electron correlated tunneling. We verify that the stationary solution of our SOQREs is able to correctly describe the Kondo effect on a qualitative level. Moreover, a comparison with other methods, such as the second-order von Neumann approach and Hubbard-I approximation, is performed. As illustrations, we investigate the transient current behaviors in response to a step voltage pulse and a harmonic driving voltage, and linear admittance as well, in the cotunneling regime. (paper)

Prospects for first-principle calculations of scintillator properties

International Nuclear Information System (INIS)

Derenzo, Stephen E.; Weber, Marvin J.

1999-01-01

Several scintillation processes can be modeled from first principles using quantum chemistry cluster calculations and recently available high-performance computers. These processes include the formation of excitons and trapping centers, the diffusion of ionization energy (electrons and holes) through a host crystal, and the efficient capture of these carriers by an activator atom to form a luminous, non-quenched excited state. As examples of such calculations, results are presented for (1) hole transport in the known scintillator host crystal CsI, (2) hole trapping in the non-scintillator PbF 2 , (3) hole transport in the experimentally unexplored PbF 4 , and (4) the electronic nature of excited states of CsI : Tl and CsI : Na

From quantum dots to quantum circuits

International Nuclear Information System (INIS)

Ensslin, K.

2008-01-01

Full text: Quantum dots, or artificial atoms, confine charge carriers in three-dimensional islands in a semiconductor environment. Detailed understanding and exquisite control of the charge and spin state of the electrically tunable charge occupancy have been demonstrated over the years. Quantum dots with best quality for transport experiments are usually realized in n-type AlGaAs/GaAs heterostructures. Novel material systems, such as graphene, nanowires and p-type heterostructures offer unexplored parameter regimes in view of spin-orbit interactions, carrier-carrier interactions and hyperfine coupling between electron and nuclear spins, which might be relevant for future spin qubits realized in quantum dots. With more sophisticated nanotechnology it has become possible to fabricate coupled quantum systems where classical and quantum mechanical coupling and back action is experimentally investigated. A narrow constriction, or quantum point contact, in vicinity to a quantum dot has been shown to serve as a minimally invasive sensor of the charge state of the dot. If charge transport through the quantum dot is slow enough (kHz), the charge sensor allows the detection of time-resolved transport through quantum-confined structures. This has allowed us to measure extremely small currents not detectable with conventional electronics. In addition the full statistics of current fluctuations becomes experimentally accessible. This way correlations between electrons which influence the current flow can be analyzed by measuring the noise and higher moments of the distribution of current fluctuations. Mesoscopic conductors driven out of equilibrium can emit photons which may be detected by another nearby quantum system with suitably tuned energy levels. This way an on-chip microwave single photon detector has been realized. In a ring geometry containing a tunable double quantum dot it has been possible to measure the self-interference of individual electrons as they traverse

Uniform Gauss-Weight Quadratures for Discrete Ordinate Transport Calculations

International Nuclear Information System (INIS)

Carew, John F.; Hu, Kai; Zamonsky, Gabriel

2000-01-01

Recently, a uniform equal-weight quadrature set, UE n , and a uniform Gauss-weight quadrature set, UG n , have been derived. These quadratures have the advantage over the standard level-symmetric LQ n quadrature sets in that the weights are positive for all orders,and the transport solution may be systematically converged by increasing the order of the quadrature set. As the order of the quadrature is increased,the points approach a uniform continuous distribution on the unit sphere,and the quadrature is invariant with respect to spatial rotations. The numerical integrals converge for continuous functions as the order of the quadrature is increased.The numerical characteristics of the UE n quadrature set have been investigated previously. In this paper, numerical calculations are performed to evaluate the application of the UG n quadrature set in typical transport analyses. A series of DORT transport calculations of the >1-MeV neutron flux have been performed for a set of pressure-vessel fluence benchmark problems. These calculations employed the UG n (n = 8, 12, 16, 24, and 32) quadratures and indicate that the UG n solutions have converged to within ∼0.25%. The converged UG n solutions are found to be comparable to the UE n results and are more accurate than the level-symmetric S 16 predictions

Quantum density fluctuations in liquid neon from linearized path-integral calculations

International Nuclear Information System (INIS)

Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.

2007-01-01

The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)

Accelerating atomistic calculations of quantum energy eigenstates on graphic cards

Science.gov (United States)

Rodrigues, Walter; Pecchia, A.; Lopez, M.; Auf der Maur, M.; Di Carlo, A.

2014-10-01

Electronic properties of nanoscale materials require the calculation of eigenvalues and eigenvectors of large matrices. This bottleneck can be overcome by parallel computing techniques or the introduction of faster algorithms. In this paper we report a custom implementation of the Lanczos algorithm with simple restart, optimized for graphical processing units (GPUs). The whole algorithm has been developed using CUDA and runs entirely on the GPU, with a specialized implementation that spares memory and reduces at most machine-to-device data transfers. Furthermore parallel distribution over several GPUs has been attained using the standard message passing interface (MPI). Benchmark calculations performed on a GaN/AlGaN wurtzite quantum dot with up to 600,000 atoms are presented. The empirical tight-binding (ETB) model with an sp3d5s∗+spin-orbit parametrization has been used to build the system Hamiltonian (H).

Evaluation of dose equivalent rate distribution in JCO critical accident by radiation transport calculation

CERN Document Server

Sakamoto, Y

2002-01-01

In the prevention of nuclear disaster, there needs the information on the dose equivalent rate distribution inside and outside the site, and energy spectra. The three dimensional radiation transport calculation code is a useful tool for the site specific detailed analysis with the consideration of facility structures. It is important in the prediction of individual doses in the future countermeasure that the reliability of the evaluation methods of dose equivalent rate distribution and energy spectra by using of Monte Carlo radiation transport calculation code, and the factors which influence the dose equivalent rate distribution outside the site are confirmed. The reliability of radiation transport calculation code and the influence factors of dose equivalent rate distribution were examined through the analyses of critical accident at JCO's uranium processing plant occurred on September 30, 1999. The radiation transport calculations including the burn-up calculations were done by using of the structural info...

Performance of quantum Monte Carlo for calculating molecular bond lengths

Energy Technology Data Exchange (ETDEWEB)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

Dynamic Load Balancing of Parallel Monte Carlo Transport Calculations

International Nuclear Information System (INIS)

O'Brien, M; Taylor, J; Procassini, R

2004-01-01

The performance of parallel Monte Carlo transport calculations which use both spatial and particle parallelism is increased by dynamically assigning processors to the most worked domains. Since the particle work load varies over the course of the simulation, this algorithm determines each cycle if dynamic load balancing would speed up the calculation. If load balancing is required, a small number of particle communications are initiated in order to achieve load balance. This method has decreased the parallel run time by more than a factor of three for certain criticality calculations

A retrospective and prospective survey of three-dimensional transport calculations

International Nuclear Information System (INIS)

Nakahara, Yasuaki

1985-01-01

A retrospective survey is made on the three-dimensional radiation transport calculations. Introduction is given to computer codes based on the distinctive numerical methods such as the Monte Carlo, Direct Integration, Ssub(n) and Finite Element Methods to solve the three-dimensional transport equations. Prospective discussions are made on pros and cons of these methods. (author)

Coulomb effects on the transport properties of quantum dots in strong magnetic field

International Nuclear Information System (INIS)

Moldoveanu, V.; Aldea, A.; Manolescu, A.; Nita, M.

2000-08-01

We investigate the transport properties of quantum dots placed in strong magnetic field using a quantum-mechanical approach based on the 2D tight-binding Hamiltonian with direct Coulomb interaction and the Landauer-Buettiker (LB) formalism. The electronic transmittance and the Hall resistance show Coulomb oscillations and also prove multiple addition processes. We identify this feature as the 'bunching' of electrons observed in recent experiments and give an elementary explanation in terms of spectral characteristics of the dot. The spatial distribution of the added electrons may distinguish between edge and bulk states and it has specific features for bunched electrons. The dependence of the charging energy on the number of electrons is discussed for strong magnetic field. The crossover from the tunneling to quantum Hall regime is analyzed in terms of dot-lead coupling. (author)

Modeling of carrier transport in multi-quantum-well p-i-n modulators

DEFF Research Database (Denmark)

Højfeldt, Sune; Mørk, Jesper

2002-01-01

The dynamical properties of InGaAsP multi-quantum-well electroabsorption modulators are investigated using a comprehensive numerical device model. We calculate the time-dependent sweep-out of photo-generated carriers and the corresponding time-dependent absorption change. The sweep-out is influen......The dynamical properties of InGaAsP multi-quantum-well electroabsorption modulators are investigated using a comprehensive numerical device model. We calculate the time-dependent sweep-out of photo-generated carriers and the corresponding time-dependent absorption change. The sweep......-out is influenced by carriers being recaptured into subsequent wells as they move towards the contacts. This process drastically increases the sweep-out time in our ten-well structure (similar to25 ps) compared to the pure drift-time (similar to1 ps). We also compare the saturation properties of two components...

Influence of Quantum Dot Concentration on Carrier Transport in ZnO:TiO2 Nano-Hybrid Photoanodes for Quantum Dot-Sensitized Solar Cells

Directory of Open Access Journals (Sweden)

Francis S. Maloney

2016-10-01

Full Text Available Zinc oxide nanowire and titanium dioxide nanoparticle (ZnO:TiO2 NW/NP hybrid films were utilized as the photoanode layer in quantum dot-sensitized solar cells (QDSSCs. CdSe quantum dots (QDs with a ZnS passivation layer were deposited on the ZnO:TiO2 NW/NP layer as a photosensitizer by successive ion layer adsorption and reaction (SILAR. Cells were fabricated using a solid-state polymer electrolyte and intensity-modulated photovoltage and photocurrent spectroscopy (IMVS/PS was carried out to study the electron transport properties of the cell. Increasing the SILAR coating number enhanced the total charge collection efficiency of the cell. The electron transport time constant and diffusion length were found to decrease as more QD layers were added.

Autonomous quantum Maxwell's demon based on two exchange-coupled quantum dots

Science.gov (United States)

Ptaszyński, Krzysztof

2018-01-01

I study an autonomous quantum Maxwell's demon based on two exchange-coupled quantum dots attached to the spin-polarized leads. The principle of operation of the demon is based on the coherent oscillations between the spin states of the system which act as a quantum iSWAP gate. Due to the operation of the iSWAP gate, one of the dots acts as a feedback controller which blocks the transport with the bias in the other dot, thus inducing the electron pumping against the bias; this leads to the locally negative entropy production. Operation of the demon is associated with the information transfer between the dots, which is studied quantitatively by mapping the analyzed setup onto the thermodynamically equivalent auxiliary system. The calculated entropy production in a single subsystem and information flow between the subsystems are shown to obey a local form of the second law of thermodynamics, similar to the one previously derived for classical bipartite systems.

Carrier transfer and magneto-transport in single modulation-doped V-grooved quantum wire modified by ion implantation

International Nuclear Information System (INIS)

Huang, S.H.; Chen Zhanghai; Wang, F.Z.; Shen, S.C.; Tan, H.H.; Fu, L.; Fraser, M.; Jagadish, C.

2006-01-01

A single Al 0.5 Ga 0.5 As/GaAs V-grooved quantum wire modified by selective ion implantation and rapid thermal annealing was investigated by using spatially resolved micro-photoluminescence spectroscopy and magneto-resistance measurements. The results of spatially resolved photoluminescence indicate that the ion-implantation-induced quantum well intermixing significantly raises the electronic sub-band energies in the side quantum wells (SQWs) and vertical quantum wells, and a more efficient accumulation of electrons in the quantum wires is achieved. Processes of real space carrier transfer from the SQW to the quantum wire was experimentally observed, and showed the blocking effect of carrier transfer due to the existence of the necking quantum well region. Furthermore, magneto-transport investigation on the ion-implanted quantum wire samples shows the quasi-one-dimensional intrinsic motion of electrons, which is important for the design and the optimization of one-dimensional electronic devices

Transport in a three-terminal graphene quantum dot in the multi-level regime

International Nuclear Information System (INIS)

Jacobsen, Arnhild; Simonet, Pauline; Ensslin, Klaus; Ihn, Thomas

2012-01-01

We investigate transport in a three-terminal graphene quantum dot. All nine elements of the conductance matrix have been independently measured. In the Coulomb blockade regime, accurate measurements of individual conductance resonances reveal slightly different resonance energies depending on which pair of leads is used for probing. Rapid changes in the tunneling coupling between the leads and the dot due to localized states in the constrictions have been excluded by tuning the difference in resonance energies using in-plane gates which couple preferentially to individual constrictions. The interpretation of the different resonance energies is then based on the presence of a number of levels in the dot with an energy spacing of the order of the measurement temperature. In this multi-level transport regime, the three-terminal device offers the opportunity to sense if the individual levels couple with different strengths to the different leads. This in turn gives qualitative insight into the spatial profile of the corresponding quantum dot wave functions. (paper)

Quantum Computations: Fundamentals and Algorithms

International Nuclear Information System (INIS)

Duplij, S.A.; Shapoval, I.I.

2007-01-01

Basic concepts of quantum information theory, principles of quantum calculations and the possibility of creation on this basis unique on calculation power and functioning principle device, named quantum computer, are concerned. The main blocks of quantum logic, schemes of quantum calculations implementation, as well as some known today effective quantum algorithms, called to realize advantages of quantum calculations upon classical, are presented here. Among them special place is taken by Shor's algorithm of number factorization and Grover's algorithm of unsorted database search. Phenomena of decoherence, its influence on quantum computer stability and methods of quantum errors correction are described

Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

International Nuclear Information System (INIS)

Korlyukov, Alexander A; Antipin, Mikhail Yu

2012-01-01

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.

Calculation of neutron and gamma transport at the FOA:type of problems and calculation methods

International Nuclear Information System (INIS)

Lefvert, T.

1975-11-01

Protection against the effects of nuclear warfare involves the analysis of the forms of results of a nuclear charge explosion producing neutron and gamma radiation. It brings out problems leading to the calculation of criticality, leakage, and deep transmission. Methods have been developed for various kinds of particle transport problems. Applications to radiation therapy, storage of fissile materials, and fast reactors are discussed. A list (with brief description) of all neutron and gamma transport programmes of the FOA is given. (J.S.)

Dark states in spin-polarized transport through triple quantum dot molecules

Science.gov (United States)

Wrześniewski, K.; Weymann, I.

2018-02-01

We study the spin-polarized transport through a triple-quantum-dot molecule weakly coupled to ferromagnetic leads. The analysis is performed by means of the real-time diagrammatic technique, including up to the second order of perturbation expansion with respect to the tunnel coupling. The emphasis is put on the impact of dark states on spin-resolved transport characteristics. It is shown that the interplay of coherent population trapping and cotunneling processes results in a highly nontrivial behavior of the tunnel magnetoresistance, which can take negative values. Moreover, a super-Poissonian shot noise is found in transport regimes where the current is blocked by the formation of dark states, which can be additionally enhanced by spin dependence of tunneling processes, depending on the magnetic configuration of the device. The mechanisms leading to those effects are thoroughly discussed.

Quantum theory of gauge fields and rigid processes calculation

International Nuclear Information System (INIS)

Andreev, I.V.

1981-01-01

Elementary statement of the basic data on the nature of quark interactions and their role in the high energy processes is presented in the first part of the paper. The second part of the paper deals with gauge theory (GT) of strong interactions (chromodynamics (CD)) and its application in calculation of rigid processes with quark participation. It is based on the method of functional integration (MFI). A comparatively simple representation of the MFI in the quantum theory and formulation of the perturbation theory for gauge fields are given. A derivation of the rules of diagram technique is presented. Renormalization invariance of the theory and the basic for CD phenomenon of asymptotical freedom are discussed. Theory application in calculation of certain effects at high energies is considered. From the CD view point considered is a parton model on the base of which ''rigid'' stage of evolution of quark and gluon jets produced at high energies can be quantitatively described and some quantitative experimental tests of the CD are suggested [ru

Spin transport dynamics of excitons in CdTe/Cd1-xMnxTe quantum wells

International Nuclear Information System (INIS)

Kayanuma, Kentaro; Shirado, Eiji; Debnath, Mukul C.; Souma, Izuru; Chen, Zhanghai; Oka, Yasuo

2001-01-01

Transport properties of spin-polarized excitons were studied in the double quantum well system composed of Cd 0.95 Mn 0.05 Te and CdTe wells. Circular polarization degrees of the time resolved exciton photoluminescence in magnetic field showed that the spin-polarized excitons diffused from the magnetic quantum well and injected to the non-magnetic quantum well by conserving their spins. The spin-polarized excitons injected into the nonmagnetic well reaches 18% of the nonmagnetic well excitons. From the circular polarization degree and the lifetime of the magnetic quantum well excitons, the spin relaxation time of the excitons in the Cd 0.95 Mn 0.05 Te well was determined as 275 - 10 ps depending on the magnetic field strength. [copyright] 2001 American Institute of Physics

Modeling A.C. Electronic Transport through a Two-Dimensional Quantum Point Contact

International Nuclear Information System (INIS)

Aronov, I.E.; Beletskii, N.N.; Berman, G.P.; Campbell, D.K.; Doolen, G.D.; Dudiy, S.V.

1998-01-01

We present the results on the a.c. transport of electrons moving through a two-dimensional (2D) semiconductor quantum point contact (QPC). We concentrate our attention on the characteristic properties of the high frequency admittance (ωapproximately0 - 50 GHz), and on the oscillations of the admittance in the vicinity of the separatrix (when a channel opens or closes), in presence of the relaxation effects. The experimental verification of such oscillations in the admittance would be a strong confirmation of the semi-classical approach to the a.c. transport in a QPC, in the separatrix region

Quantum transport through MoS2 constrictions defined by photodoping

Science.gov (United States)

Epping, Alexander; Banszerus, Luca; Güttinger, Johannes; Krückeberg, Luisa; Watanabe, Kenji; Taniguchi, Takashi; Hassler, Fabian; Beschoten, Bernd; Stampfer, Christoph

2018-05-01

We present a device scheme to explore mesoscopic transport through molybdenum disulfide (MoS2) constrictions using photodoping. The devices are based on van-der-Waals heterostructures where few-layer MoS2 flakes are partially encapsulated by hexagonal boron nitride (hBN) and covered by a few-layer graphene flake to fabricate electrical contacts. Since the as-fabricated devices are insulating at low temperatures, we use photo-induced remote doping in the hBN substrate to create free charge carriers in the MoS2 layer. On top of the device, we place additional metal structures, which define the shape of the constriction and act as shadow masks during photodoping of the underlying MoS2/hBN heterostructure. Low temperature two- and four-terminal transport measurements show evidence of quantum confinement effects.

Particle production and Boltzmann integral form of relativistic quantum transport theory

International Nuclear Information System (INIS)

Rafelski, J.; Davis, E.D.; Bialynicki-Birula, I.

1993-01-01

The 3+3+1 dimensional relativistic quantum transport equation for the fermion matter field, combines the particle pair production with flow phenomena, which occur at very different time scale. A direct numerical treatment of dynamical situations is therefore practically impossible. The authors attempt a seperation of these two sectors by the method of prediagonalization of the integral equations. They exploit the structure of the resolvent of the transport equations: it contains two poles corresponding to the flow sector and two to the pair production sector. Their hope for practical applications is to treat matter flow as a classical phenomenon and to be able to obtain an integral term describing the pair production accurately

Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

Science.gov (United States)

Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

2016-01-01

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

International Nuclear Information System (INIS)

Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

2005-01-01

We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

Anisotropic Pauli Spin Blockade of Holes in a GaAs Double Quantum Dot

Science.gov (United States)

Wang, Qingwen; Klochan, Oleh; Hung, Jo-Tzu; Culcer, Dimitrie; Farrer, Ian; Ritchie, David; Hamilton, Alex

Electrically defined semiconductor quantum dots are appealing systems for spin manipulation and quantum information processing. Thanks to the weak hyperfine interaction and the strong spin-orbit interaction, heavy-holes in GaAs are promising candidates for all-electrical spin manipulation. However, making stable quantum dots in GaAs has only become possible recently, mainly because of difficulties in device fabrication and device stability. Here we present electrical transport measurements of heavy-holes in a lateral double quantum dot based on a GaAs /AlxGa1 - x As heterostructure. We observe clear Pauli spin blockade and show that the lifting of the spin blockade by an external magnetic field is extremely anisotropic. Numerical calculations of heavy-hole transport through a double quantum dot in the presence of strong spin-orbit interaction demonstrate quantitative agreement with experimental results, which indicates that the observed anisotropy can be explained by the anisotropic hole g-factor and the surface Dresselhaus spin-orbit coupling.

Quantum mechanics of excitation transport in photosynthetic complexes: a key issues review.

Science.gov (United States)

Levi, Federico; Mostarda, Stefano; Rao, Francesco; Mintert, Florian

2015-07-01

For a long time microscopic physical descriptions of biological processes have been based on quantum mechanical concepts and tools, and routinely employed by chemical physicists and quantum chemists. However, the last ten years have witnessed new developments on these studies from a different perspective, rooted in the framework of quantum information theory. The process that more, than others, has been subject of intense research is the transfer of excitation energy in photosynthetic light-harvesting complexes, a consequence of the unexpected experimental discovery of oscillating signals in such highly noisy systems. The fundamental interdisciplinary nature of this research makes it extremely fascinating, but can also constitute an obstacle to its advance. Here in this review our objective is to provide an essential summary of the progress made in the theoretical description of excitation energy dynamics in photosynthetic systems from a quantum mechanical perspective, with the goal of unifying the language employed by the different communities. This is initially realized through a stepwise presentation of the fundamental building blocks used to model excitation transfer, including protein dynamics and the theory of open quantum system. Afterwards, we shall review how these models have evolved as a consequence of experimental discoveries; this will lead us to present the numerical techniques that have been introduced to quantitatively describe photo-absorbed energy dynamics. Finally, we shall discuss which mechanisms have been proposed to explain the unusual coherent nature of excitation transport and what insights have been gathered so far on the potential functional role of such quantum features.

Quantum ratchets for quantum communication with optical superlattices

International Nuclear Information System (INIS)

Romero-Isart, Oriol; Garcia-Ripoll, Juan Jose

2007-01-01

We propose to use a quantum ratchet to transport quantum information in a chain of atoms trapped in an optical superlattice. The quantum ratchet is created by a continuous modulation of the optical superlattice which is periodic in time and in space. Though there is zero average force acting on the atoms, we show that indeed the ratchet effect permits atoms on even and odd sites to move along opposite directions. By loading the optical lattice with two-level bosonic atoms, this scheme permits us to perfectly transport a qubit or entangled state imprinted in one or more atoms to any desired position in the lattice. From the quantum computation point of view, the transport is achieved by a smooth concatenation of perfect swap gates. We analyze setups with noninteracting and interacting particles and in the latter case we use the tools of optimal control to design optimal modulations. We also discuss the feasibility of this method in current experiments

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport

International Nuclear Information System (INIS)

Ferrer, J; García-Suárez, V M; Rodríguez-Ferradás, R; Lambert, C J; Manrique, D Zs; Visontai, D; Grace, I; Bailey, S W D; Gillemot, K; Sadeghi, Hatef; Algharagholy, L A; Oroszlany, L

2014-01-01

We have developed an efficient simulation tool ‘GOLLUM’ for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years. To illustrate the flexibility and functionality of GOLLUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as local density approximation +U (LDA+U) and spectral adjustments, transport in the presence of non-collinear magnetism, the quantum Hall effect, Kondo and Coulomb blockade effects, finite-voltage transport, multi-terminal transport, quantum pumps, superconducting nanostructures, environmental effects, and pulling curves and conductance histograms for mechanically-controlled break-junction experiments. (paper)

Growth and quantum transport properties of vertical Bi2Se3 nanoplate films on Si substrates.

Science.gov (United States)

Li, M Z; Wang, Z H; Yang, L; Pan, D S; Li, Da; Gao, Xuan; Zhang, Zhi-Dong

2018-05-14

Controlling the growth direction (planar vs. vertical) and surface-to-bulk ratio can lead to lots of unique properties for two-dimensional (2D) layered materials. We report a simple method to fabricate continuous films of vertical Bi2Se3 nanoplates on Si substrate and investigate the quantum transport properties of such films. In contrast to (001) oriented planar Bi2Se3 nanoplate film, vertical Bi2Se3 nanoplate films are enclosed by (015) facets, which possess high surface-to-bulk ratio that can enhance the quantum transport property of topological surface states. And by controlling the compactness of vertical Bi2Se3 nanoplates, we realized an effective tuning of the weak antilocalization (WAL) effect from topological surface states in Bi2Se3 films. Our work paves a way for exploring the unique transport properties of this unconventional structure topological insulator film. © 2018 IOP Publishing Ltd.

Nonequilibrium Green's function formulation of quantum transport theory for multi-band semiconductors

International Nuclear Information System (INIS)

Zhao, Peiji; Horing, Norman J.M.; Woolard, Dwight L.; Cui, H.L.

2003-01-01

We present a nonequilibrium Green's function formulation of many-body quantum transport theory for multi-band semiconductor systems with a phonon bath. The equations are expressed exactly in terms of single particle nonequilibrium Green's functions and self-energies, treating the open electron-hole system in weak interaction with the bath. A decoupling technique is employed to separate the individual band Green's function equations of motion from one another, with the band-band interaction effects embedded in ''cross-band'' self-energies. This nonequilibrium Green's function formulation of quantum transport theory is amenable to solution by parallel computing because of its formal decoupling with respect to inter-band interactions. Moreover, this formulation also permits coding the simulator of an n-band semiconductor in terms of that for an (n-1)-band system, in step with the current tendency and development of programming technology. Finally, the focus of these equations on individual bands provides a relatively direct route for the determination of carrier motion in energy bands, and to delineate the influence of intra- and inter-band interactions. A detailed description is provided for three-band semiconductor systems

Green's function approach to calculate spin injection in quantum dot

International Nuclear Information System (INIS)

Tan, S.G.; Jalil, M.B.A.; Liew, Thomas; Teo, K.L.

2006-01-01

We present a theoretical model to study spin injection (η) through a quantum dot system sandwiched by two ferromagnetic contacts. The effect of contact magnetization on η was studied using Green's function descriptions of the density of states. Green's function models have the advantages that coherent effects of temperature, electron occupation in the QD, and lead perturbation on the state wave function and hence the current can be formally included in the calculations. In addition, self-consistent treatment of current with applied electrochemical potential or lead conductivity, a necessary step which has not been considered in previous works, has also been implemented in our model

Reducing Projection Calculation in Quantum Teleportation by Virtue of the IWOP Technique and Schmidt Decomposition of |η〉 State

Institute of Scientific and Technical Information of China (English)

FAN Hong-Yi; FAN Yue

2002-01-01

By virtue of the technique of integration within an ordered product of operators and the Schmidt decomposition of the entangled state |η〉, we reduce the general projection calculation in the theory of quantum teleportation to a as simple as possible form and present a general formalism for teleportating quantum states of continuous variable.

Quantum Monte Carlo calculations with chiral effective field theory interactions

Energy Technology Data Exchange (ETDEWEB)

Tews, Ingo

2015-10-12

The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By

Electron interaction and spin effects in quantum wires, quantum dots and quantum point contacts: a first-principles mean-field approach

International Nuclear Information System (INIS)

Zozoulenko, I V; Ihnatsenka, S

2008-01-01

We have developed a mean-field first-principles approach for studying electronic and transport properties of low dimensional lateral structures in the integer quantum Hall regime. The electron interactions and spin effects are included within the spin density functional theory in the local density approximation where the conductance, the density, the effective potentials and the band structure are calculated on the basis of the Green's function technique. In this paper we present a systematic review of the major results obtained on the energetics, spin polarization, effective g factor, magnetosubband and edge state structure of split-gate and cleaved-edge overgrown quantum wires as well as on the conductance of quantum point contacts (QPCs) and open quantum dots. In particular, we discuss how the spin-resolved subband structure, the current densities, the confining potentials, as well as the spin polarization of the electron and current densities in quantum wires and antidots evolve when an applied magnetic field varies. We also discuss the role of the electron interaction and spin effects in the conductance of open systems focusing our attention on the 0.7 conductance anomaly in the QPCs. Special emphasis is given to the effect of the electron interaction on the conductance oscillations and their statistics in open quantum dots as well as to interpretation of the related experiments on the ultralow temperature saturation of the coherence time in open dots

Transient charging and discharging of spin-polarized electrons in a quantum dot

DEFF Research Database (Denmark)

De Souza, Fabricio; Leao, S.A.; Gester, R. M.

2007-01-01

We study spin-polarized transient transport in a quantum dot coupled to two ferromagnetic leads subjected to a rectangular bias voltage pulse. Time-dependent spin-resolved currents, occupations, spin accumulation, and tunneling magnetoresistance TMR are calculated using both nonequilibrium Green ...

Comparison of different boost transformations for the calculation of form factors in relativistic quantum mechanics

International Nuclear Information System (INIS)

Theussl, L.; Noguera, S.; Amghar, A.; Desplanques, B.

2003-01-01

The effect of different boost expressions, pertinent to the instant, front and point forms of relativistic quantum mechanics, is considered for the calculation of the ground-state form factor of a two-body system in simple scalar models. Results with a Galilean boost as well as an explicitly covariant calculation based on the Bethe-Salpeter approach are given for comparison. It is found that the present so-called point-form calculations of form factors strongly deviate from all the other ones. This suggests that the formalism which underlies them requires further elaboration. A proposition in this sense is made. (author)

Spin transport in quantum dot embedded in Aharonov-Bohm ring

International Nuclear Information System (INIS)

Wei, J.S.; Wang, R.Z.; Yuan, R.Y.; You, J.Q.; Yan, H.

2005-01-01

Spin polarized transport was studied by employing non-equilibrium Green function method, for a model of quantum dot (QD) embedded in a mesoscopic Aharonov-Bohm (AB) ring with magnetic field applied on QD. In comparison with the situation without magnetic field on QD, the average spin occupations separate with the increase in applied magnetic field on QD; in addition, magnetic field on QD has profound effect on the density of states for different spins in QD; on the other hand, the amplitude and phase of transmission for up spin and down spin were found to present novel effects, such as, the additional peak in the phase of transmission. To understand the spin transport in the system of QD coupled to AB ring, the effects of the two magnetic fields imposed on the QD and penetrating the AB ring should be considered

Performing three-dimensional neutral particle transport calculations on tera scale computers

International Nuclear Information System (INIS)

Woodward, C.S.; Brown, P.N.; Chang, B.; Dorr, M.R.; Hanebutte, U.R.

1999-01-01

A scalable, parallel code system to perform neutral particle transport calculations in three dimensions is presented. To utilize the hyper-cluster architecture of emerging tera scale computers, the parallel code successfully combines the MPI message passing and paradigms. The code's capabilities are demonstrated by a shielding calculation containing over 14 billion unknowns. This calculation was accomplished on the IBM SP ''ASCI-Blue-Pacific computer located at Lawrence Livermore National Laboratory (LLNL)

Development of 2-D/1-D fusion method for three-dimensional whole-core heterogeneous neutron transport calculations

International Nuclear Information System (INIS)

Lee, Gil Soo

2006-02-01

To describe power distribution and multiplication factor of a reactor core accurately, it is necessary to perform calculations based on neutron transport equation considering heterogeneous geometry and scattering angles. These calculations require very heavy calculations and were nearly impossible with computers of old days. From the limitation of computing power, traditional approach of reactor core design consists of heterogeneous transport calculation in fuel assembly level and whole core diffusion nodal calculation with assembly homogenized properties, resulting from fuel assembly transport calculation. This approach may be effective in computation time, but it gives less accurate results for highly heterogeneous problems. As potential for whole core heterogeneous transport calculation became more feasible owing to rapid development of computing power during last several years, the interests in two and three dimensional whole core heterogeneous transport calculations by deterministic method are increased. For two dimensional calculation, there were several successful approaches using even parity transport equation with triangular meshes, S N method with refined rectangular meshes, the method of characteristics (MOC) with unstructured meshes, and so on. The work in this thesis originally started from the two dimensional whole core heterogeneous transport calculation by using MOC. After successful achievement in two dimensional calculation, there were efforts in three-dimensional whole-core heterogeneous transport calculation using MOC. Since direct extension to three dimensional calculation of MOC requires too much computing power, indirect approach to three dimensional calculation was considered.Thus, 2D/1D fusion method for three dimensional heterogeneous transport calculation was developed and successfully implemented in a computer code. The 2D/1D fusion method is synergistic combination of the MOC for radial 2-D calculation and S N -like methods for axial 1

On the validity of microscopic calculations of double-quantum-dot spin qubits based on Fock-Darwin states

Science.gov (United States)

Chan, GuoXuan; Wang, Xin

2018-04-01

We consider two typical approximations that are used in the microscopic calculations of double-quantum dot spin qubits, namely, the Heitler-London (HL) and the Hund-Mulliken (HM) approximations, which use linear combinations of Fock-Darwin states to approximate the two-electron states under the double-well confinement potential. We compared these results to a case in which the solution to a one-dimensional Schr¨odinger equation was exactly known and found that typical microscopic calculations based on Fock-Darwin states substantially underestimate the value of the exchange interaction, which is the key parameter that controls the quantum dot spin qubits. This underestimation originates from the lack of tunneling of Fock-Darwin states, which is accurate only in the case with a single potential well. Our results suggest that the accuracies of the current two-dimensional molecular- orbit-theoretical calculations based on Fock-Darwin states should be revisited since underestimation could only deteriorate in dimensions that are higher than one.

Optimized shielding calculation to the transport of 131I employed in nuclear medicine

International Nuclear Information System (INIS)

Sahyun, A.; Sordi, G.M.; Rodrigues, D.; Sanches, M.P.; Romero F, C.R.

1996-01-01

The objective of this paper is to present the basis for shielding calculation used in different situations that could occur during the transport of 131 I utilized in nuclear medicine for diagnostic and therapeutic purposes. The aim of these calculation is to optimize the shielding in order to satisfy the transport of radioactive material. These calculations were proposed for estimated activities around 1,85 GBq (50mCi), 3,7 GBq(100mCi) and 7,4 GBq(200mCi), considering the driver of the cargo company and his assistant as the critical group and the general people considered as effect of collective dose. The population density considered in the models is the one related to Sao Paulo city, because the transport is done by the highway across the city and the radioactive material is distributed from west to north and south, where the airports are located. This area ranges a perimeter of 40 km. For the collective dose calculation, it was considered a population dose of less than 1/100 of the annual limit dose for the public. Our main concern is related to the large volume of radioactive material that is transported per week, specially because 1/3 of this material has activities around 3,7 GBq (100mCi). During the calculations, we have figured out that the activities at the moment of transport are nearly 40% greater than the one related to the calibration date. As for the discrepancy of official alpha value of US$10000/man-Sv and the real value for our country of US$3000/man-Sv,a comparative study was performed. (authors). 3 refs., 2 figs., 2 tabs

Transport in semiconductor nanowire superlattices described by coupled quantum mechanical and kinetic models.

Science.gov (United States)

Alvaro, M; Bonilla, L L; Carretero, M; Melnik, R V N; Prabhakar, S

2013-08-21

In this paper we develop a kinetic model for the analysis of semiconductor superlattices, accounting for quantum effects. The model consists of a Boltzmann-Poisson type system of equations with simplified Bhatnagar-Gross-Krook collisions, obtained from the general time-dependent Schrödinger-Poisson model using Wigner functions. This system for superlattice transport is supplemented by the quantum mechanical part of the model based on the Ben-Daniel-Duke form of the Schrödinger equation for a cylindrical superlattice of finite radius. The resulting energy spectrum is used to characterize the Fermi-Dirac distribution that appears in the Bhatnagar-Gross-Krook collision, thereby coupling the quantum mechanical and kinetic parts of the model. The kinetic model uses the dispersion relation obtained by the generalized Kronig-Penney method, and allows us to estimate radii of quantum wire superlattices that have the same miniband widths as in experiments. It also allows us to determine more accurately the time-dependent characteristics of superlattices, in particular their current density. Results, for several experimentally grown superlattices, are discussed in the context of self-sustained coherent oscillations of the current density which are important in an increasing range of current and potential applications.

Optical photon transport in powdered-phosphor scintillators. Part II. Calculation of single-scattering transport parameters

Energy Technology Data Exchange (ETDEWEB)

Poludniowski, Gavin G. [Joint Department of Physics, Division of Radiotherapy and Imaging, Institute of Cancer Research and Royal Marsden NHS Foundation Trust, Downs Road, Sutton, Surrey SM2 5PT, United Kingdom and Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Evans, Philip M. [Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)

2013-04-15

Purpose: Monte Carlo methods based on the Boltzmann transport equation (BTE) have previously been used to model light transport in powdered-phosphor scintillator screens. Physically motivated guesses or, alternatively, the complexities of Mie theory have been used by some authors to provide the necessary inputs of transport parameters. The purpose of Part II of this work is to: (i) validate predictions of modulation transform function (MTF) using the BTE and calculated values of transport parameters, against experimental data published for two Gd{sub 2}O{sub 2}S:Tb screens; (ii) investigate the impact of size-distribution and emission spectrum on Mie predictions of transport parameters; (iii) suggest simpler and novel geometrical optics-based models for these parameters and compare to the predictions of Mie theory. A computer code package called phsphr is made available that allows the MTF predictions for the screens modeled to be reproduced and novel screens to be simulated. Methods: The transport parameters of interest are the scattering efficiency (Q{sub sct}), absorption efficiency (Q{sub abs}), and the scatter anisotropy (g). Calculations of these parameters are made using the analytic method of Mie theory, for spherical grains of radii 0.1-5.0 {mu}m. The sensitivity of the transport parameters to emission wavelength is investigated using an emission spectrum representative of that of Gd{sub 2}O{sub 2}S:Tb. The impact of a grain-size distribution in the screen on the parameters is investigated using a Gaussian size-distribution ({sigma}= 1%, 5%, or 10% of mean radius). Two simple and novel alternative models to Mie theory are suggested: a geometrical optics and diffraction model (GODM) and an extension of this (GODM+). Comparisons to measured MTF are made for two commercial screens: Lanex Fast Back and Lanex Fast Front (Eastman Kodak Company, Inc.). Results: The Mie theory predictions of transport parameters were shown to be highly sensitive to both grain size

Quantum energy teleportation in a quantum Hall system

Energy Technology Data Exchange (ETDEWEB)

Yusa, Go; Izumida, Wataru; Hotta, Masahiro [Department of Physics, Tohoku University, Sendai 980-8578 (Japan)

2011-09-15

We propose an experimental method for a quantum protocol termed quantum energy teleportation (QET), which allows energy transportation to a remote location without physical carriers. Using a quantum Hall system as a realistic model, we discuss the physical significance of QET and estimate the order of energy gain using reasonable experimental parameters.

Time-dependent Flow and Transport Calculations for Project Opalinus Clay (Entsorgungsnachweis)

International Nuclear Information System (INIS)

Kosakowski, G.

2004-07-01

This report describes two specific assessment cases used in the safety assessment for a proposed deep geological repository for spent fuel, high level waste and long-lived intermediate-level waste, sited in the Opalinus Clay of the Zuercher Weinland in northern Switzerland (Project Entsorgungsnachweis, NAG RA, 2002d). In this study the influence of time dependent flow processes on the radionuclide transport in the geosphere is investigated. In the Opalinus Clay diffusion dominates the transport of radionuclides, but processes exist that can locally increase the importance of the advective transport for some time. Two important cases were investigated: (1) glaciation-induced flow due to an additional overburden in the form of an ice shield of up to 400 m thickness and (2) fluid flow driven by tunnel convergence. For the calculations the code FRAC3DVS (Therrien and Sudicky, 1996) was used. FRAC3DVS solves the three-dimensional flow and transport equation in porous and fractured media. For the case of glaciation-induced flow (1) a two-dimensional reference model without glaciations was calculated. During the glaciations the geosphere release-rates are up to a factor of about 1.7 higher compared to the reference model. The influence of glaciations on the transport of cations or neutral species is less than for anions, since the importance of the advective transport for anions is higher due to the lower accessible porosity for anions. The increase in the release rates during glaciations is lower for sorbing compared to non-sorbing radionuclides. The influence of the tunnel convergence (2) on the transport of radionuclides in the geosphere is very small. Due to the higher source term the geosphere release rates are slightly higher if tunnel convergence is considered. In addition to the two assessment cases this report investigates the applicability of the one-dimensional approximation for modelling transport through the Opalinus Clay. For the reference case of the safety

Axial SPN and radial MOC coupled whole core transport calculation

International Nuclear Information System (INIS)

Cho, Jin-Young; Kim, Kang-Seog; Lee, Chung-Chan; Zee, Sung-Quun; Joo, Han-Gyu

2007-01-01

The Simplified P N (SP N ) method is applied to the axial solution of the two-dimensional (2-D) method of characteristics (MOC) solution based whole core transport calculation. A sub-plane scheme and the nodal expansion method (NEM) are employed for the solution of the one-dimensional (1-D) SP N equations involving a radial transverse leakage. The SP N solver replaces the axial diffusion solver of the DeCART direct whole core transport code to provide more accurate, transport theory based axial solutions. In the sub-plane scheme, the radial equivalent homogenization parameters generated by the local MOC for a thick plane are assigned to the multiple finer planes in the subsequent global three-dimensional (3-D) coarse mesh finite difference (CMFD) calculation in which the NEM is employed for the axial solution. The sub-plane scheme induces a much less nodal error while having little impact on the axial leakage representation of the radial MOC calculation. The performance of the sub-plane scheme and SP N nodal transport solver is examined by solving a set of demonstrative problems and the C5G7MOX 3-D extension benchmark problems. It is shown in the demonstrative problems that the nodal error reaching upto 1,400 pcm in a rodded case is reduced to 10 pcm by introducing 10 sub-planes per MOC plane and the transport error is reduced from about 150 pcm to 10 pcm by using SP 3 . Also it is observed, in the C5G7MOX rodded configuration B problem, that the eigenvalues and pin power errors of 180 pcm and 2.2% of the 10 sub-planes diffusion case are reduced to 40 pcm and 1.4%, respectively, for SP 3 with only about a 15% increase in the computing time. It is shown that the SP 5 case gives very similar results to the SP 3 case. (author)

Role of Orbital Dynamics in Spin Relaxation and Weak Antilocalization in Quantum Dots

Science.gov (United States)

Zaitsev, Oleg; Frustaglia, Diego; Richter, Klaus

2005-01-01

We develop a semiclassical theory for spin-dependent quantum transport to describe weak (anti)localization in quantum dots with spin-orbit coupling. This allows us to distinguish different types of spin relaxation in systems with chaotic, regular, and diffusive orbital classical dynamics. We find, in particular, that for typical Rashba spin-orbit coupling strengths, integrable ballistic systems can exhibit weak localization, while corresponding chaotic systems show weak antilocalization. We further calculate the magnetoconductance and analyze how the weak antilocalization is suppressed with decreasing quantum dot size and increasing additional in-plane magnetic field.

Calculation of the dependence on the Moon and Mars γ-quantum flux on the relief and distance to the surface

International Nuclear Information System (INIS)

Surkov, Yu.A.; Noskaleva, L.P.; Manvelyan, O.S.

1978-01-01

The dependence of the gamma quantum flux on height over a planet, area over which the gamma radiation is ''collected'', and surface relief is calculated. The effect of the planet atmosphere on detected gamma radiation is considered. If the specific power of gamma-quantum sources is known, the results obtained allow to determine for any height over a planet the gamma-quantum flux due to the planet rock and its atmosphere radiations, as well as the detector spatial resolution

Spin magneto-transport in a Rashba-Dresselhaus quantum channel with single and double finger gates

Science.gov (United States)

Tang, Chi-Shung; Keng, Jia-An; Abdullah, Nzar Rauf; Gudmundsson, Vidar

2017-05-01

We address spin-resolved electronic transport properties in a Rashba-Dresselhaus quantum channel in the presence of an in-plane magnetic field. The strong Rashba-Dresselhaus effect induces an asymmetric spin-splitting energy spectrum with a spin-orbit-Zeeman gap. This asymmetric fact in energy spectrum may result in various quantum dynamic features in conductance due to the presence of finger gates. This asymmetric spin-splitting energy spectrum results in a bound state in continuum for electrons within ultralow energy regime with binding energies in order of 10-1 meV.

Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

Science.gov (United States)

Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

2011-06-02

Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

Towards quantum chemistry on a quantum computer.

Science.gov (United States)

Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

2010-02-01

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

The electronic band parameters calculated by the Kronig-Penney method for Cd1-xZnxS quantum dot superlattices

International Nuclear Information System (INIS)

Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben

2009-01-01

This work reports on a theoretical study of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. We show, in particular, how this system can be assumed to a series of flattened cylindrical quantum dots with a finite barrier height at the boundary. In this paper, are also reviewed the approximations needed to calculate the band edges of the Cd 1-x Zn x S superlattices with use of the Kronig-Penney model. The electronic states and the electron effective masses of both Γ 1 - and Γ 2 -minibands have been computed as a function of zinc composition for different inter-quantum dot separations. As is found, the CdS system is appropriate to give rise a superlattice behavior for conduction electrons in a relatively large range of inter-sheet separations. An attempt to explain the electron band parameters calculated will be presented.

Determination of intermolecular transfer integrals from DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Baumeier, Bjoern; Andrienko, Denis [Max-Planck Institute for Polymer Research, Mainz (Germany)

2010-07-01

Theoretical studies of charge transport in organic conducting systems pose a unique challenge since they require multiscale schemes that combine quantum-chemical, molecular dynamics and kinetic Monte-Carlo calculations. The description of the mobility of electrons and holes in the hopping regime relies on the determination of intermolecular hopping rates in large scale morphologies. Using Marcus theory these rates can be calculated from intermolecular transfer integrals and on-site energies. Here we present a detailed computational study on the accuracy and efficiency of density-functional theory based approaches to the determination of intermolecular transfer integrals. First, it is demonstrated how these can be obtained from quantum-chemistry calculations by forming the expectation value of a dimer Fock operator with frontier orbitals of two neighboring monomers based on a projective approach. We then consider the prototypical example of one pair out of a larger morphology of Tris(8-hydroxyquinolinato)aluminium (Alq3) and study the influence of computational parameters, e.g. the choice of basis sets, exchange-correlation functional, and convergence criteria, on the calculated transfer integrals. The respective accuracies and efficiencies are compared in order to derive an optimal strategy for future simulations based on the full morphology.

Gravitational Anomaly and Transport Phenomena

International Nuclear Information System (INIS)

Landsteiner, Karl; Megias, Eugenio; Pena-Benitez, Francisco

2011-01-01

Quantum anomalies give rise to new transport phenomena. In particular, a magnetic field can induce an anomalous current via the chiral magnetic effect and a vortex in the relativistic fluid can also induce a current via the chiral vortical effect. The related transport coefficients can be calculated via Kubo formulas. We evaluate the Kubo formula for the anomalous vortical conductivity at weak coupling and show that it receives contributions proportional to the gravitational anomaly coefficient. The gravitational anomaly gives rise to an anomalous vortical effect even for an uncharged fluid.

Iterative resonance self-shielding methods using resonance integral table in heterogeneous transport lattice calculations

International Nuclear Information System (INIS)

Hong, Ser Gi; Kim, Kang-Seog

2011-01-01

This paper describes the iteration methods using resonance integral tables to estimate the effective resonance cross sections in heterogeneous transport lattice calculations. Basically, these methods have been devised to reduce an effort to convert resonance integral table into subgroup data to be used in the physical subgroup method. Since these methods do not use subgroup data but only use resonance integral tables directly, these methods do not include an error in converting resonance integral into subgroup data. The effective resonance cross sections are estimated iteratively for each resonance nuclide through the heterogeneous fixed source calculations for the whole problem domain to obtain the background cross sections. These methods have been implemented in the transport lattice code KARMA which uses the method of characteristics (MOC) to solve the transport equation. The computational results show that these iteration methods are quite promising in the practical transport lattice calculations.

Quantum robots and quantum computers

Energy Technology Data Exchange (ETDEWEB)

Benioff, P.

1998-07-01

Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

Calculations of Neutron Flux Distributions by Means of Integral Transport Methods

Energy Technology Data Exchange (ETDEWEB)

Carlvik, I

1967-05-15

Flux distributions have been calculated mainly in one energy group, for a number of systems representing geometries interesting for reactor calculations. Integral transport methods of two kinds were utilised, collision probabilities (CP) and the discrete method (DIT). The geometries considered comprise the three one-dimensional geometries, planes, sphericals and annular, and further a square cell with a circular fuel rod and a rod cluster cell with a circular outer boundary. For the annular cells both methods (CP and DIT) were used and the results were compared. The purpose of the work is twofold, firstly to demonstrate the versatility and efficacy of integral transport methods and secondly to serve as a guide for anybody who wants to use the methods.

Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

Science.gov (United States)

Belozerov, A. S.; Leonov, I.; Anisimov, V. I.

2013-03-01

We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic α iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

Science.gov (United States)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

Subgap resonant quasiparticle transport in normal-superconductor quantum dot devices

Energy Technology Data Exchange (ETDEWEB)

Gramich, J., E-mail: joerg.gramich@unibas.ch; Baumgartner, A.; Schönenberger, C. [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland)

2016-04-25

We report thermally activated transport resonances for biases below the superconducting energy gap in a carbon nanotube quantum dot (QD) device with a superconducting Pb and a normal metal contact. These resonances are due to the superconductor's finite quasi-particle population at elevated temperatures and can only be observed when the QD life-time broadening is considerably smaller than the gap. This condition is fulfilled in our QD devices with optimized Pd/Pb/In multi-layer contacts, which result in reproducibly large and “clean” superconducting transport gaps with a strong conductance suppression for subgap biases. We show that these gaps close monotonically with increasing magnetic field and temperature. The accurate description of the subgap resonances by a simple resonant tunneling model illustrates the ideal characteristics of the reported Pb contacts and gives an alternative access to the tunnel coupling strengths in a QD.

Design of a transport calculation system for logging sondes simulation

International Nuclear Information System (INIS)

Marquez Damian, Jose Ignacio

2005-01-01

Analysis of available resources in earth crust is performed by different techniques, one of them is neutron logging. Design of sondes that are used to make such logging is supported by laboratory experiments as well as by numerical calculations.This work presents several calculation schemes, designed to simplify the task of whom has to planify such experiments or optimize parameters of this kind of sondes.These schemes use transport calculation codes, especially DaRT, TORT and MCNP, and cross section processing modules from SCALE system.Additionally a system for DaRT and TORT data postprocessing using OpenDX is presented.It allows scalar flux spatial distribution analysis, as wells as cross section condensation and reaction rates calculation

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

Science.gov (United States)

Wu, Xin; Koslowski, Axel; Thiel, Walter

2012-07-10

In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

AUTOMATION OF CALCULATION ALGORITHMS FOR EFFICIENCY ESTIMATION OF TRANSPORT INFRASTRUCTURE DEVELOPMENT

Directory of Open Access Journals (Sweden)

Sergey Kharitonov

2015-06-01

Full Text Available Optimum transport infrastructure usage is an important aspect of the development of the national economy of the Russian Federation. Thus, development of instruments for assessing the efficiency of infrastructure is impossible without constant monitoring of a number of significant indicators. This work is devoted to the selection of indicators and the method of their calculation in relation to the transport subsystem as airport infrastructure. The work also reflects aspects of the evaluation of the possibilities of algorithmic computational mechanisms to improve the tools of public administration transport subsystems.

Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

Science.gov (United States)

Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

2014-05-01

The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase.

Science.gov (United States)

Wang, Xianwei; Zhang, John Z H; He, Xiao

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein's internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

Energy Technology Data Exchange (ETDEWEB)

Wang, Xianwei [Center for Optics and Optoelectronics Research, College of Science, Zhejiang University of Technology, Hangzhou, Zhejiang 310023 (China); State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); Zhang, John Z. H.; He, Xiao, E-mail: xiaohe@phy.ecnu.edu.cn [State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062 (China)

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.

Preliminary integrated calculation of radionuclide cation and anion transport at Yucca Mountain using a geochemical model

International Nuclear Information System (INIS)

Birdsell, K.H.; Campbell, K.; Eggert, K.G.; Travis, B.J.

1989-01-01

This paper presents preliminary transport calculations for radionuclide movement at Yucca Mountain using preliminary data for mineral distributions, retardation parameter distributions, and hypothetical recharge scenarios. These calculations are not performance assessments, but are used to study the effectiveness of the geochemical barriers at the site at mechanistic level. The preliminary calculations presented have many shortcomings and should be viewed only as a demonstration of the modeling methodology. The simulations were run with TRACRN, a finite-difference porous flow and radionuclide transport code developed for the Yucca Mountain Project. Approximately 30,000 finite-difference nodes are used to represent the unsaturated and saturated zones underlying the repository in three dimensions. Sorption ratios for the radionuclides modeled are assumed to be functions of mineralogic assemblages of the underlying rock. These transport calculations present a representative radionuclide cation, 135 Cs and anion, 99 Tc. The effects on transport of many of the processes thought to be active at Yucca Mountain may be examined using this approach. The model provides a method for examining the integration of flow scenarios, transport, and retardation processes as currently understood for the site. It will also form the basis for estimates of the sensitivity of transport calculations to retardation processes. 11 refs., 17 figs., 1 tab

Quantum dynamics of quantum bits

International Nuclear Information System (INIS)

Nguyen, Bich Ha

2011-01-01

The theory of coherent oscillations of the matrix elements of the density matrix of the two-state system as a quantum bit is presented. Different calculation methods are elaborated in the case of a free quantum bit. Then the most appropriate methods are applied to the study of the density matrices of the quantum bits interacting with a classical pumping radiation field as well as with the quantum electromagnetic field in a single-mode microcavity. The theory of decoherence of a quantum bit in Markovian approximation is presented. The decoherence of a quantum bit interacting with monoenergetic photons in a microcavity is also discussed. The content of the present work can be considered as an introduction to the study of the quantum dynamics of quantum bits. (review)

Transport and Quantum Coherence in Graphene Rings: Aharonov-Bohm Oscillations, Klein Tunneling, and Particle Localization

Science.gov (United States)

Filusch, Alexander; Wurl, Christian; Pieper, Andreas; Fehske, Holger

2018-06-01

Simulating quantum transport through mesoscopic, ring-shaped graphene structures, we address various quantum coherence and interference phenomena. First, a perpendicular magnetic field, penetrating the graphene ring, gives rise to Aharonov-Bohm oscillations in the conductance as a function of the magnetic flux, on top of the universal conductance fluctuations. At very high fluxes, the interference gets suppressed and quantum Hall edge channels develop. Second, applying an electrostatic potential to one of the ring arms, nn'n- or npn-junctions can be realized with particle transmission due to normal tunneling or Klein tunneling. In the latter case, the Aharonov-Bohm oscillations weaken for smooth barriers. Third, if potential disorder comes in to play, both Aharonov-Bohm and Klein tunneling effects rate down, up to the point where particle localization sets in.

International report to validate criticality safety calculations for fissile material transport

International Nuclear Information System (INIS)

Whitesides, G.E.

1984-01-01

During the past three years a Working Group established by the Organization for Economic Co-operation and Development's Nuclear Energy Agency (OECD-NEA) in Paris, France, has been studying the validity and applicability of a variety of criticality safety computer programs and their associated nuclear data for the computation of the neutron multiplication factor, k/sub eff/, for various transport packages used in the fuel cycle. The principal objective of this work has been to provide an internationally acceptable basis for the licensing authorities in a country to honor licensing approvals granted by other participating countries. Eleven countries participated in the initial study which consisted of examining criticality safety calculations for packages designed for spent light water reactor fuel transport. This paper presents a summary of this study which has been completed and reported in an OECD-NEA Report No. CSNI-71. The basic goal of this study was to outline a satisfactory validation procedure for this particular application. First, a set of actual critical experiments were chosen which contained the various material and geometric properties present in typical LWR transport containers. Secondly, calculations were made by each of the methods in order to determine how accurately each method reproduced the experimental values. This successful effort in developing a benchmark procedure for validating criticality calculations for spent LWR transport packages along with the successful intercomparison of a number of methods should provide increased confidence by licensing authorities in the use of these methods for this area of application. 4 references, 2 figures

Focus on strongly correlated quantum fluids: from ultracold quantum gases to QCD plasmas Focus on strongly correlated quantum fluids: from ultracold quantum gases to QCD plasmas

Science.gov (United States)

Adams, Allan; Carr, Lincoln D.; Schaefer, Thomas; Steinberg, Peter; Thomas, John E.

2013-04-01

interdisciplinary appeal and include new studies of high temperature superfluidity, viscosity, spin-transport, spin-imbalanced mixtures, and three-component gases, this last having a close parallel to color superconductivity. Another system important for the field of strongly-interacting quantum fluids was revealed by analysis of data from the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory. Despite naive expectations based on asymptotic freedom that the deconfinement of quarks and gluons at high temperatures would lead to a weakly-interacting quark gluon plasma (QGP), the system appeared to be quite strongly coupled. Subsequent estimates of the viscosity-to-entropy ratio suggest that the system is tantalizingly close to the postulated bound from AdS/CFT calculations. The field is quite dynamic at the moment; new measurements are expected from upgraded detectors at RHIC, and an entirely new energy regime is being opened up by heavy ion collisions at the Large Hadron Collider (LHC) at CERN. On the theoretical side, much work remains to be done to extract the precise values of the transport coefficients, and to characterize the nature of quasi-particle excitations in the plasma. Finally, holographic dualities such as anti-de Sitter/conformal field theory (AdS/CFT) have opened a new theoretical window on strongly correlated fluids. Holography relates strongly-interacting quantum many-body systems to weakly-coupled semi-classical gravitational systems, replacing quasiparticles with geometry and translating various difficult questions about quantum fluids into simple and calculable geometric exercises. Already, some of the earliest lessons of holography, such as the conjectural bound on the viscosity-to-entropy ratio, have had a considerable impact on the theoretical and experimental study of strongly correlated fluids, from RHIC to ultracold atoms. More recently, the study of holographic superconductors, non-Fermi liquids and unitary quantum gases has touched

On the acceptor-related photoluminescence spectra of GaAs quantum-wire microcrystals: A model calculation

International Nuclear Information System (INIS)

Oliveira, L.E.; Porras Montenegro, N.; Latge, A.

1992-07-01

The acceptor-related photoluminescence spectrum of a GaAs quantum-wire microcrystal is theoretically investigated via a model calculation within the effective-mass approximation, with the acceptor envelope wave functions and binding energies calculated through a variational procedure. Typical theoretical photoluminescence spectra show two peaks associated to transitions from the n = 1 conduction subband electron gas to acceptors at the on-center and on-edge positions in the wire in good agreement with the recent experimental results by Hirum et al. (Appl. Phys. Lett. 59, 431 (1991)). (author). 14 refs, 3 figs

Application of the CRAY-1 for quantum chemistry calculations

International Nuclear Information System (INIS)

Saunders, V.R.; Guest, M.F.

1982-01-01

The following steps in a typical quantum chemistry calculation will be considered: 1. Gaussian integrals evaluation. 2. Hartree-Fock computation of an uncorrelated wavefunction. 3. 4-index transformation of two-electron integrals. 4. Configuration interaction calculations of a correlated wavefunction. In all the above steps we have found that algorithms may be devised which formulate the problem as being dominated by a series of matrix multiplications: R=AB, where A (or B) is sparse. A routine for performing the sparse matrix multiply has been prepared with a maximum measured performance of 147 M flops. When this routine is used in our applications packages, overall performance of approximately 50, 100 and 120 M flops are observed for steps 1, 3 and 4, respectively. The result in step 2 is not so successful, as effective implementation of the matrix multiplication requires efficient performance of data gather and scatter sequences (not vectorisable on the CRAY-1), and a performance of 10 M flops is observed. The importance of gather/scatter sequences in such operations as file sorting is pointed out. The present performance is compared with that previously obtained on CDC 7600 equipment and from this data we deduce the cost-effectiveness of the CRAY-1 in our field. (orig.)

Gated-controlled electron pumping in connected quantum rings

International Nuclear Information System (INIS)

Lima, R.P.A.; Domínguez-Adame, F.

2014-01-01

We study the electronic transport across connected quantum rings attached to leads and subjected to time-harmonic side-gate voltages. Using the Floquet formalism, we calculate the net pumped current generated and controlled by the side-gate voltage. The control of the current is achieved by varying the phase shift between the two side-gate voltages as well as the Fermi energy. In particular, the maximum current is reached when the side-gate voltages are in quadrature. This new design based on connected quantum rings controlled without magnetic fields can be easily integrated in standard electronic devices. - Highlights: • We introduce and study a minimal setup to pump electrons through connected quantum rings. • Quantum pumping is achieved by time-harmonic side-gate voltages instead of the more conventional time-dependent magnetic fluxes. • Our new design could be easily integrated in standard electronic devices

The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

Science.gov (United States)

Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

2018-03-01

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

Nanoscale capacitance: A quantum tight-binding model

Science.gov (United States)

Zhai, Feng; Wu, Jian; Li, Yang; Lu, Jun-Qiang

2017-01-01

Landauer-Buttiker formalism with the assumption of semi-infinite electrodes as reservoirs has been the standard approach in modeling steady electron transport through nanoscale devices. However, modeling dynamic electron transport properties, especially nanoscale capacitance, is a challenging problem because of dynamic contributions from electrodes, which is neglectable in modeling macroscopic capacitance and mesoscopic conductance. We implement a self-consistent quantum tight-binding model to calculate capacitance of a nano-gap system consisting of an electrode capacitance C‧ and an effective capacitance Cd of the middle device. From the calculations on a nano-gap made of carbon nanotube with a buckyball therein, we show that when the electrode length increases, the electrode capacitance C‧ moves up while the effective capacitance Cd converges to a value which is much smaller than the electrode capacitance C‧. Our results reveal the importance of electrodes in modeling nanoscale ac circuits, and indicate that the concepts of semi-infinite electrodes and reservoirs well-accepted in the steady electron transport theory may be not applicable in modeling dynamic transport properties.

Long and short time quantum dynamics: I. Between Green's functions and transport equations

Czech Academy of Sciences Publication Activity Database

Špička, Václav; Velický, Bedřich; Kalvová, Anděla

2005-01-01

Roč. 29, - (2005), s. 154-174 ISSN 1386-9477 R&D Projects: GA ČR(CZ) GA202/04/0585; GA AV ČR(CZ) IAA1010404 Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z10100520 Keywords : non-equilibrium * Green functions * quantum transport * density functional the ory Subject RIV: BE - The oretical Physics Impact factor: 0.946, year: 2005

Acoustically induced spin transport in (110)GaAs quantum wells

Energy Technology Data Exchange (ETDEWEB)

Couto, Odilon D.D. Jr.

2008-09-29

In this work, we employ surface acoustic waves (SAWs) to transport and manipulate optically generated spin ensembles in (110) GaAs quantum wells (QWs). The strong carrier confinement into the SAW piezoelectric potential allows for the transport of spin-polarized carrier packets along well-defined channels with the propagation velocity of the acoustic wave. In this way, spin transport over distances exceeding 60 m is achieved, corresponding to spin lifetimes longer than 20 ns. The demonstration of such extremely long spin lifetimes is enabled by three main factors: (i) Suppression of the D'yakonov-Perel' spin relaxation mechanism for z-oriented spins in (110) IIIV QWs; (ii) Suppression of the Bir-Aronov-Pikus spin relaxation mechanism caused by the type-II SAW piezoelectric potential; (iii) Suppression of spin relaxation induced by the mesoscopic carrier confinement into narrow stripes along the SAW wave front direction. A spin transport anisotropy under external magnetic fields (B{sub ext}) is demonstrated for the first time. Employing the well-defined average carrier momentum impinged by the SAW, we analyze the spin dephasing dynamics during transport along the [001] and [1 anti 10] in-plane directions. For transport along [001], fluctuations of the internal magnetic field (B{sub int}), which arises from the spin-orbit interaction associated with the bulk inversion asymmetry of the crystal, lead to decoherence within 2 ns as the spins precess around B{sub ext}. In contrast, for transport along the [1 anti 10] direction, the z-component of the spin polarization is maintained for times one order of magnitude longer due to the non-zero average value of B{sub int}. The dephasing anisotropy between the two directions is fully understood in terms of the dependence of the spin-orbit coupling on carrier momentum direction, as predicted by the D'yakonov-Perel' mechanism for the (110) system. (orig.)

Thickness dependent quantum oscillations of transport properties in topological insulator Bi{sub 2}Te{sub 3} thin films

Energy Technology Data Exchange (ETDEWEB)

Rogacheva, E. I.; Budnik, A. V.; Sipatov, A. Yu.; Nashchekina, O. N. [National Technical University “Kharkov Polytechnic Institute,” 21 Frunze St., Kharkov 61002 (Ukraine); Dresselhaus, M. S. [Department of Electrical Engineering and Computer Science and Department of Physics, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)

2015-02-02

The dependences of the electrical conductivity, the Hall coefficient, and the Seebeck coefficient on the layer thickness d (d = 18−600 nm) of p-type topological insulator Bi{sub 2}Te{sub 3} thin films grown by thermal evaporation in vacuum on glass substrates were obtained at room temperature. In the thickness range of d = 18–100 nm, sustained oscillations with a substantial amplitude were revealed. The observed oscillations are well approximated by a harmonic function with a period Δd = (9.5 ± 0.5) nm. At d > 100 nm, the transport coefficients practically do not change as d is increased. The oscillations of the kinetic properties are attributed to the quantum size effects due to the hole confinement in the Bi{sub 2}Te{sub 3} quantum wells. The results of the theoretical calculations of Δd within the framework of a model of an infinitely deep potential well are in good agreement with the experimental results. It is suggested that the substantial amplitude of the oscillations and their sustained character as a function of d are connected with the topologically protected gapless surface states of Bi{sub 2}Te{sub 3} and are inherent to topological insulators.

Transport spin dependent in nanostructures: Current and geometry effect of quantum dots in presence of spin-orbit interaction

Science.gov (United States)

Paredes-Gutiérrez, H.; Pérez-Merchancano, S. T.; Beltran-Rios, C. L.

2017-12-01

In this work, we study the quantum electron transport through a Quantum Dots Structure (QDs), with different geometries, embedded in a Quantum Well (QW). The behaviour of the current through the nanostructure (dot and well) is studied considering the orbital spin coupling of the electrons and the Rashba effect, by means of the second quantization theory and the standard model of Green’s functions. Our results show the behaviour of the current in the quantum system as a function of the electric field, presenting resonant states for specific values of both the external field and the spin polarization. Similarly, the behaviour of the current on the nanostructure changes when the geometry of the QD and the size of the same are modified as a function of the polarization of the electron spin and the potential of quantum confinement.

Toward quantum FinFET

CERN Document Server

Wang, Zhiming

2013-01-01

This book reviews a range of quantum phenomena in novel nanoscale transistors called FinFETs, including quantized conductance of 1D transport, single electron effect, tunneling transport, etc. The goal is to create a fundamental bridge between quantum FinFET and nanotechnology to stimulate readers' interest in developing new types of semiconductor technology. Although the rapid development of micro-nano fabrication is driving the MOSFET downscaling trend that is evolving from planar channel to nonplanar FinFET, silicon-based CMOS technology is expected to face fundamental limits in the near future. Therefore, new types of nanoscale devices are being investigated aggressively to take advantage of the quantum effect in carrier transport. The quantum confinement effect of FinFET at room temperatures was reported following the breakthrough to sub-10nm scale technology in silicon nanowires. With chapters written by leading scientists throughout the world, Toward Quantum FinFET provides a comprehensive introductio...

TRING: a computer program for calculating radionuclide transport in groundwater

International Nuclear Information System (INIS)

Maul, P.R.

1984-12-01

The computer program TRING is described which enables the transport of radionuclides in groundwater to be calculated for use in long term radiological assessments using methods described previously. Examples of the areas of application of the program are activity transport in groundwater associated with accidental spillage or leakage of activity, the shutdown of reactors subject to delayed decommissioning, shallow land burial of intermediate level waste and geologic disposal of high level waste. Some examples of the use of the program are given, together with full details to enable users to run the program. (author)

Transport through hybrid superconducting/normal nanostructures

Energy Technology Data Exchange (ETDEWEB)

Futterer, David

2013-01-29

We mainly investigate transport through interacting quantum dots proximized by superconductors. For this purpose we extend an existing theory to describe transport through proximized quantum dots coupled to normal and superconducting leads. It allows us to study the influence of a strong Coulomb interaction on Andreev currents and Josephson currents. This is a particularly interesting topic because it combines two competing properties: in superconductors Cooper pairs are formed by two electrons which experience an attractive interaction while two electrons located on a quantum dot repel each other due to the Coulomb interaction. It seems at first glance that transport processes involving Cooper pairs should be suppressed because of the two competing interactions. However, it is possible to proximize the dot in nonequilibrium situations. At first, we study a setup composed of a quantum dot coupled to one normal, one ferromagnetic, and one superconducting lead in the limit of an infinitely-large superconducting gap. Within this limit the coupling between dot and superconductor is described exactly by the presented theory. It leads to the formation of Andreev-bound states (ABS) and an additional bias scheme opens in which a pure spin current, i.e. a spin current with a vanishing associated charge current, can be generated. In a second work, starting from the infinite-gap limit, we perform a systematic expansion of the superconducting gap around infinity and investigate Andreev currents and Josephson currents. This allows us to estimate the validity of infinite-gap calculations for real systems in which the superconducting gap is usually a rather small quantity. We find indications that a finite gap renormalizes the ABS and propose a resummation approach to explore the finite-gap ABS. Despite the renormalization effects the modifications of transport by finite gaps are rather small. This result lets us conclude that the infinite-gap calculation is a valuable tool to

Transport through hybrid superconducting/normal nanostructures

International Nuclear Information System (INIS)

Futterer, David

2013-01-01

We mainly investigate transport through interacting quantum dots proximized by superconductors. For this purpose we extend an existing theory to describe transport through proximized quantum dots coupled to normal and superconducting leads. It allows us to study the influence of a strong Coulomb interaction on Andreev currents and Josephson currents. This is a particularly interesting topic because it combines two competing properties: in superconductors Cooper pairs are formed by two electrons which experience an attractive interaction while two electrons located on a quantum dot repel each other due to the Coulomb interaction. It seems at first glance that transport processes involving Cooper pairs should be suppressed because of the two competing interactions. However, it is possible to proximize the dot in nonequilibrium situations. At first, we study a setup composed of a quantum dot coupled to one normal, one ferromagnetic, and one superconducting lead in the limit of an infinitely-large superconducting gap. Within this limit the coupling between dot and superconductor is described exactly by the presented theory. It leads to the formation of Andreev-bound states (ABS) and an additional bias scheme opens in which a pure spin current, i.e. a spin current with a vanishing associated charge current, can be generated. In a second work, starting from the infinite-gap limit, we perform a systematic expansion of the superconducting gap around infinity and investigate Andreev currents and Josephson currents. This allows us to estimate the validity of infinite-gap calculations for real systems in which the superconducting gap is usually a rather small quantity. We find indications that a finite gap renormalizes the ABS and propose a resummation approach to explore the finite-gap ABS. Despite the renormalization effects the modifications of transport by finite gaps are rather small. This result lets us conclude that the infinite-gap calculation is a valuable tool to

Robust volume calculations for Constructive Solid Geometry (CSG) components in Monte Carlo transport calculations

Energy Technology Data Exchange (ETDEWEB)

Millman, D. L. [Dept. of Computer Science, Univ. of North Carolina at Chapel Hill (United States); Griesheimer, D. P.; Nease, B. R. [Bechtel Marine Propulsion Corporation, Bertis Atomic Power Laboratory (United States); Snoeyink, J. [Dept. of Computer Science, Univ. of North Carolina at Chapel Hill (United States)

2012-07-01

In this paper we consider a new generalized algorithm for the efficient calculation of component object volumes given their equivalent constructive solid geometry (CSG) definition. The new method relies on domain decomposition to recursively subdivide the original component into smaller pieces with volumes that can be computed analytically or stochastically, if needed. Unlike simpler brute-force approaches, the proposed decomposition scheme is guaranteed to be robust and accurate to within a user-defined tolerance. The new algorithm is also fully general and can handle any valid CSG component definition, without the need for additional input from the user. The new technique has been specifically optimized to calculate volumes of component definitions commonly found in models used for Monte Carlo particle transport simulations for criticality safety and reactor analysis applications. However, the algorithm can be easily extended to any application which uses CSG representations for component objects. The paper provides a complete description of the novel volume calculation algorithm, along with a discussion of the conjectured error bounds on volumes calculated within the method. In addition, numerical results comparing the new algorithm with a standard stochastic volume calculation algorithm are presented for a series of problems spanning a range of representative component sizes and complexities. (authors)

Robust volume calculations for Constructive Solid Geometry (CSG) components in Monte Carlo transport calculations

International Nuclear Information System (INIS)

Millman, D. L.; Griesheimer, D. P.; Nease, B. R.; Snoeyink, J.

2012-01-01

In this paper we consider a new generalized algorithm for the efficient calculation of component object volumes given their equivalent constructive solid geometry (CSG) definition. The new method relies on domain decomposition to recursively subdivide the original component into smaller pieces with volumes that can be computed analytically or stochastically, if needed. Unlike simpler brute-force approaches, the proposed decomposition scheme is guaranteed to be robust and accurate to within a user-defined tolerance. The new algorithm is also fully general and can handle any valid CSG component definition, without the need for additional input from the user. The new technique has been specifically optimized to calculate volumes of component definitions commonly found in models used for Monte Carlo particle transport simulations for criticality safety and reactor analysis applications. However, the algorithm can be easily extended to any application which uses CSG representations for component objects. The paper provides a complete description of the novel volume calculation algorithm, along with a discussion of the conjectured error bounds on volumes calculated within the method. In addition, numerical results comparing the new algorithm with a standard stochastic volume calculation algorithm are presented for a series of problems spanning a range of representative component sizes and complexities. (authors)

Guideline of Monte Carlo calculation. Neutron/gamma ray transport simulation by Monte Carlo method

CERN Document Server

2002-01-01

This report condenses basic theories and advanced applications of neutron/gamma ray transport calculations in many fields of nuclear energy research. Chapters 1 through 5 treat historical progress of Monte Carlo methods, general issues of variance reduction technique, cross section libraries used in continuous energy Monte Carlo codes. In chapter 6, the following issues are discussed: fusion benchmark experiments, design of ITER, experiment analyses of fast critical assembly, core analyses of JMTR, simulation of pulsed neutron experiment, core analyses of HTTR, duct streaming calculations, bulk shielding calculations, neutron/gamma ray transport calculations of the Hiroshima atomic bomb. Chapters 8 and 9 treat function enhancements of MCNP and MVP codes, and a parallel processing of Monte Carlo calculation, respectively. An important references are attached at the end of this report.

Relativistic Quantum Transport in Graphene Systems

Science.gov (United States)

2015-07-09

dimensional Dirac material systems. 2 List of Publications 1. X. Ni, L. Huang, Y.-C. Lai, and L. M. Pecora, “Effect of chaos on relativistic quantum...development of relativistic quantum devices based on graphene or alternative two-dimensional Dirac material systems. In the project period, we studied

Quantum oscillation and nontrivial transport in the Dirac semimetal Cd_3As_2 nanodevice

International Nuclear Information System (INIS)

Pan, Haiyang; Wei, Zhongxia; Zhao, Bo; Song, Fengqi; Wang, Baigeng; Zhang, Kang; Gao, Ming; Wang, Xuefeng; Zhang, Rong; Wang, Jue; Han, Min; Pi, Li

2016-01-01

Here, we report on the Shubnikov-de Haas oscillation in high-quality Cd_3As_2 nanowires grown by a chemical vapor deposition approach. The dominant transport of topological Dirac fermions is evident by the nontrivial Berry phase in the Landau Fan diagram. The quantum oscillations rise at a small field of 2 T and preserves up to 100 K, revealing a sizeable Landau level gap and a device mobility of 2138 cm"2" V"−"1" s"−"1. The angle-variable oscillations indicate the isotropy of the bulk Dirac transport. The large estimated mean free path makes the Cd_3As_2 nanowire a promising platform for the one-dimensional transport of Dirac semimetals.

Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes

Energy Technology Data Exchange (ETDEWEB)

Mohseni, M. [Google Research, Venice, California 90291 (United States); Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Shabani, A. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Department of Chemistry, University of California at Berkeley, Berkeley, California 94720 (United States); Lloyd, S. [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Rabitz, H. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)

2014-01-21

Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k{sub B}λT/ℏγ⁢g as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap.

Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes

International Nuclear Information System (INIS)

Mohseni, M.; Shabani, A.; Lloyd, S.; Rabitz, H.

2014-01-01

Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k B λT/ℏγ⁢g as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap

Quantum transport behavior of Ni-based dinuclear complexes in presence of zigzag graphene nanoribbon as electrode

Energy Technology Data Exchange (ETDEWEB)

Sarkar, Sunandan; Pramanik, Anup; Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in

2016-10-20

Highlights: • Quantum transport properties of some Ni-based dinuclear complexes are investigated. • The materials show various spin dependent properties like NDR, spin filtering, etc. • These are occurred by the influence of edge states of zGNR. • Proper tuning of these materials can alter these phenomena. - Abstract: Quantum transport properties of some Ni-based dinuclear complexes with different polydentate organic ligands have been studied by applying abinitio density functional theory along with nonequilibrium Green’s function formulations. It is demonstrated that these materials are capable of showing multifunctional spin dependent properties by the influence of edge states of zigzag edged graphene nanoribbons. The current–voltage characteristics of these materials show spin dependent negative differential resistance behavior, spin filtering effect, and also voltage rectifying property. Proper tuning of these materials can alter these effects which may be utilized in various spintronic devices.

Shielding calculations in support of the Spallation Neutron Source (SNS) proton beam transport system

International Nuclear Information System (INIS)

Johnson, Jeffrey O.; Gallmeier, Franz X.; Popova, Irina

2002-01-01

Determining the bulk shielding requirements for accelerator environments is generally an easy task compared to analyzing the radiation transport through the complex shield configurations and penetrations typically associated with the detailed Title II design efforts of a facility. Shielding calculations for penetrations in the SNS accelerator environment are presented based on hybrid Monte Carlo and discrete ordinates particle transport methods. This methodology relies on coupling tools that map boundary surface leakage information from the Monte Carlo calculations to boundary sources for one-, two-, and three-dimensional discrete ordinates calculations. The paper will briefly introduce the coupling tools for coupling MCNPX to the one-, two-, and three-dimensional discrete ordinates codes in the DOORS code suite. The paper will briefly present typical applications of these tools in the design of complex shield configurations and penetrations in the SNS proton beam transport system

Realizing one-dimensional quantum and high-frequency transport features in aligned single-walled carbon nanotube ropes

Energy Technology Data Exchange (ETDEWEB)

Ncube, Siphephile; Chimowa, George; Chiguvare, Zivayi; Bhattacharyya, Somnath, E-mail: Somnath.Bhattacharyya@wits.ac.za [Nano-Scale Transport Physics Laboratory, School of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Private Bag 3, WITS 2050, Johannesburg (South Africa)

2014-07-14

The superiority of the electronic transport properties of single-walled carbon nanotube (SWNT) ropes over SWNT mats is verified from low temperature and frequency-dependent transport. The overall change of resistance versus in nanotube mats shows that 3D variable range hopping is the dominant conduction mechanism within the 2–300 K range. The magneto-resistance (MR) is found to be predominantly negative with a parabolic nature, which can also be described by the hopping model. Although the positive upturn of the MR at low temperatures establishes the contribution from quantum interference, the inherent quantum transport in individual tubes is suppressed at elevated temperatures. Therefore, to minimize multi-channel effects from inter-tube interactions and other defects, two-terminal devices were fabricated from aligned SWNT (extracted from a mat) for low temperature transport as well as high-frequency measurements. In contrast to the mat, the aligned ropes exhibit step-like features in the differential conductance within the 80–300 K temperature range. The effects of plasmon propagation, unique to one dimension, were identified in electronic transport as a non-universal power-law dependence of the differential conductance on temperature and source-drain voltage. The complex impedance showed high power transmission capabilities up to 65 GHz as well as oscillations in the frequency range up to 30 GHz. The measurements suggest that aligned SWNT ropes have a realistic potential for high-speed device applications.

Realizing one-dimensional quantum and high-frequency transport features in aligned single-walled carbon nanotube ropes

Science.gov (United States)

Ncube, Siphephile; Chimowa, George; Chiguvare, Zivayi; Bhattacharyya, Somnath

2014-07-01

The superiority of the electronic transport properties of single-walled carbon nanotube (SWNT) ropes over SWNT mats is verified from low temperature and frequency-dependent transport. The overall change of resistance versus in nanotube mats shows that 3D variable range hopping is the dominant conduction mechanism within the 2-300 K range. The magneto-resistance (MR) is found to be predominantly negative with a parabolic nature, which can also be described by the hopping model. Although the positive upturn of the MR at low temperatures establishes the contribution from quantum interference, the inherent quantum transport in individual tubes is suppressed at elevated temperatures. Therefore, to minimize multi-channel effects from inter-tube interactions and other defects, two-terminal devices were fabricated from aligned SWNT (extracted from a mat) for low temperature transport as well as high-frequency measurements. In contrast to the mat, the aligned ropes exhibit step-like features in the differential conductance within the 80-300 K temperature range. The effects of plasmon propagation, unique to one dimension, were identified in electronic transport as a non-universal power-law dependence of the differential conductance on temperature and source-drain voltage. The complex impedance showed high power transmission capabilities up to 65 GHz as well as oscillations in the frequency range up to 30 GHz. The measurements suggest that aligned SWNT ropes have a realistic potential for high-speed device applications.

Wave-packet dynamics in quantum wells

DEFF Research Database (Denmark)

Kuznetsov, A. V.; Sanders, G. D.; Stanton, C. J.

1995-01-01

It has been recently recognized that in bulk semiconductors the displacement current caused by ultrafast optical generation of ''polarized pairs'' in the applied de field is an important mechanism of charge transport in addition to the usual transport current. In quantum-well systems, this polari......It has been recently recognized that in bulk semiconductors the displacement current caused by ultrafast optical generation of ''polarized pairs'' in the applied de field is an important mechanism of charge transport in addition to the usual transport current. In quantum-well systems...... that the carriers in a quantum well can behave as an ensemble of classical particles and produce a transport like photocurrent....

Ballistic transport in nanowire through junctions of narrow–wide–narrow geometry

Energy Technology Data Exchange (ETDEWEB)

Nonoyama, Shinji, E-mail: nonoyama@e.yamagata-u.ac.jp [Faculty of Education, Art, and Science, Yamagata University, Yamagata 990-8560 (Japan); Honma, Yukari [Faculty of Education, Art, and Science, Yamagata University, Yamagata 990-8560 (Japan); Nakamura, Atsunobu [Department of Creative Technology Engineering, National Institute of Technology, Anan College, Anan, Tokushima 774-0017 (Japan)

2015-06-05

We investigate ballistic transport phenomena through a region containing a cavity in a quasi-one-dimensional quantum wire. Conductance curve calculated as a function of a structure parameter shows very narrow periodic dips, which are due to anti-resonances. The nature of the virtual bound state appearing around the cavity is studied in detail. Transport phenomena through a small dilute magnetic semiconductor are also investigated.

Ballistic transport in nanowire through junctions of narrow–wide–narrow geometry

International Nuclear Information System (INIS)

Nonoyama, Shinji; Honma, Yukari; Nakamura, Atsunobu

2015-01-01

We investigate ballistic transport phenomena through a region containing a cavity in a quasi-one-dimensional quantum wire. Conductance curve calculated as a function of a structure parameter shows very narrow periodic dips, which are due to anti-resonances. The nature of the virtual bound state appearing around the cavity is studied in detail. Transport phenomena through a small dilute magnetic semiconductor are also investigated

Universal conductance and conductivity at critical points in integer quantum Hall systems.

Science.gov (United States)

Schweitzer, L; Markos, P

2005-12-16

The sample averaged longitudinal two-terminal conductance and the respective Kubo conductivity are calculated at quantum critical points in the integer quantum Hall regime. In the limit of large system size, both transport quantities are found to be the same within numerical uncertainty in the lowest Landau band, and , respectively. In the second-lowest Landau band, a critical conductance is obtained which indeed supports the notion of universality. However, these numbers are significantly at variance with the hitherto commonly believed value . We argue that this difference is due to the multifractal structure of critical wave functions, a property that should generically show up in the conductance at quantum critical points.

Energetics and stability of azulene: From experimental thermochemistry to high-level quantum chemical calculations

International Nuclear Information System (INIS)

Sousa, Clara C.S.; Matos, M. Agostinha R.; Morais, Victor M.F.

2014-01-01

Highlights: • Experimental standard molar enthalpy of formation, sublimation azulene. • Mini-bomb combustion calorimetry, sublimation Calvet microcalorimetry. • High level composite ab initio calculations. • Computational estimate of the enthalpy of formation of azulene. • Discussion of stability and aromaticity of azulene. - Abstract: The standard (p 0 = 0.1 MPa) molar enthalpy of formation for crystalline azulene was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured in a mini-bomb combustion calorimeter (aneroid isoperibol calorimeter) and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. From these experiments, the standard molar enthalpy of formation of azulene in the gaseous phase at T = 298.15 K was calculated. In addition, very accurate quantum chemical calculations at the G3 and G4 composite levels of calculation were conducted in order to corroborate our experimental findings and further clarify and establish the definitive standard enthalpy of formation of this interesting non-benzenoid hydrocarbon

Ab initio quantum chemical calculation as a tool of evaluating diamagnetic susceptibility of magnetically levitating substances

International Nuclear Information System (INIS)

Fujiwara, Y; Tanimoto, Y

2009-01-01

On magnetic force evaluation necessary for magnetically levitated diamagnetic substances, isotropic diamagnetic susceptibility estimation by the ab initio quantum chemical calculation using Gaussian03W was verified for more than 300 molecules in a viewpoint of the accuracy in the absolute value and the calculation level affording good cost performance. From comparison, the method of B3PW91 / 6-311+G(d,p) was found to give the adequate absolute value by the relation of (observed) = (1.03 ± 0.005) x (calculated) - (1.22 ± 0.60) x 10 -6 in a unit of cm 3 mol -1 and good cost performance.

Ab initio quantum chemical calculation as a tool of evaluating diamagnetic susceptibility of magnetically levitating substances

Energy Technology Data Exchange (ETDEWEB)

Fujiwara, Y [Department of Mathematical and Life Sciences, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Tanimoto, Y [Faculty of Pharmacy, Osaka Ohtani University, Nishikiorikita, Tondabayashi 584-8540 (Japan)], E-mail: fuji0710@sci.hiroshima-u.ac.jp

2009-03-01

On magnetic force evaluation necessary for magnetically levitated diamagnetic substances, isotropic diamagnetic susceptibility estimation by the ab initio quantum chemical calculation using Gaussian03W was verified for more than 300 molecules in a viewpoint of the accuracy in the absolute value and the calculation level affording good cost performance. From comparison, the method of B3PW91 / 6-311+G(d,p) was found to give the adequate absolute value by the relation of (observed) = (1.03 {+-} 0.005) x (calculated) - (1.22 {+-} 0.60) x 10{sup -6} in a unit of cm{sup 3} mol{sup -1} and good cost performance.

Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant

Energy Technology Data Exchange (ETDEWEB)

Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es

2008-07-03

Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.

Improved method for calculating neoclassical transport coefficients in the banana regime

Energy Technology Data Exchange (ETDEWEB)

Taguchi, M., E-mail: taguchi.masayoshi@nihon-u.ac.jp [College of Industrial Technology, Nihon University, Narashino 275-8576 (Japan)

2014-05-15

The conventional neoclassical moment method in the banana regime is improved by increasing the accuracy of approximation to the linearized Fokker-Planck collision operator. This improved method is formulated for a multiple ion plasma in general tokamak equilibria. The explicit computation in a model magnetic field shows that the neoclassical transport coefficients can be accurately calculated in the full range of aspect ratio by the improved method. The some neoclassical transport coefficients for the intermediate aspect ratio are found to appreciably deviate from those obtained by the conventional moment method. The differences between the transport coefficients with these two methods are up to about 20%.

Evaluation of radiation shielding performance in sea transport of radioactive material by using simple calculation method

International Nuclear Information System (INIS)

Odano, N.; Ohnishi, S.; Sawamura, H.; Tanaka, Y.; Nishimura, K.

2004-01-01

A modified code system based on the point kernel method was developed to use in evaluation of shielding performance for maritime transport of radioactive material. For evaluation of shielding performance accurately in the case of accident, it is required to preciously model the structure of transport casks and shipping vessel, and source term. To achieve accurate modelling of the geometry and source term condition, we aimed to develop the code system by using equivalent information regarding structure and source term used in the Monte Carlo calculation code, MCNP. Therefore, adding an option to use point kernel method to the existing Monte Carlo code, MCNP4C, the code system was developed. To verify the developed code system, dose rate distribution in an exclusive shipping vessel to transport the low level radioactive wastes were calculated by the developed code and the calculated results were compared with measurements and Monte Carlo calculations. It was confirmed that the developed simple calculation method can obtain calculation results very quickly with enough accuracy comparing with the Monte Carlo calculation code MCNP4C

Extension of PT-symmetric quantum mechanics to quantum field theory with cubic interaction

International Nuclear Information System (INIS)

Bender, Carl M.; Brody, Dorje C.; Jones, Hugh F.

2004-01-01

It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition to calculate C is cumbersome in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method is used to calculate the C operator in quantum field theory. The C operator is a time-independent observable in PT-symmetric quantum field theory

Considerations of beta and electron transport in internal dose calculations. Progress report

Energy Technology Data Exchange (ETDEWEB)

Bolch, W.E.

1994-11-01

The goal of this particular task is to consider, for the first time, the explicit transport of beta particles and photon-generated electrons in the series of six phantoms developed by Cristy and Eckerman (1987) at the Oak Ridge National Laboratory. In their report, ORNL/TM-8381, specific absorbed fractions of energy are reported for phantoms representing the newborn (3.4 kg), the one-year-old (9.8 kg), the five-year-old (19 kg), the ten-year-old (32 kg), the fifteen-year-old/adult female (55-58 kg), and the adult male (70 kg). Radiation transport calculations were performed with the Monte Carlo code ALGAMP which allows photon transport only. In subsequent calculations of radionuclide S values as is done in the MIRDOSE2 computer program, electron absorbed fractions are thus considered to be either unity or zero depending upon whether the source region does or does not equal the target region, respectively.

Beam transport calculations for BARC-TIFR 14UD pelletron

International Nuclear Information System (INIS)

Prasad, K.G.

1993-01-01

The 14UD pelletron tandem accelerator installed at Tata Institute of Fundamental Research (TIFR) as a joint BARC-TIFR project, is supplied by National Electrostatic Corporation (NEC), U.S.A. To optimise the parameters of various elements along the beam path, it is essential to work out the beam optics of the entire system. There are various computer codes in use for such calculations. All these codes, except the detailed ray tracing programs, use matrix formulation. Thus each ion optical element is characterised in terms of a transport matrix, whose elements are assumed to be independent of particle trajectory. We have performed only the first order calculations, meaning thereby that no aberrations are included. Further, all calculations are carried out assuming ideal conditions like axial beam injection, perfectly aligned beam line elements, etc. The main code that has been employed in our calculations is based on the one at the Australian National University, Canberra, suitably modified for use with CYBER 170/730 computer at TIFR. However, codes at NEC and Stony Brook were also used for the checking the results. The results of calculations are given and discussed. (author). 2 figs

Program for calculating multi-component high-intense ion beam transport

International Nuclear Information System (INIS)

Kazarinov, N.Yu.; Prejzendorf, V.A.

1985-01-01

The CANAL program for calculating transport of high-intense beams containing ions with different charges in a channel consisting of dipole magnets and quadrupole lenses is described. The equations determined by the method of distribution function momenta and describing coordinate variations of the local mass centres and r.m.s. transverse sizes of beams with different charges form the basis of the calculation. The program is adapted for the CDC-6500 and SM-4 computers. The program functioning is organized in the interactive mode permitting to vary the parameters of any channel element and quickly choose the optimum version in the course of calculation. The calculation time for the CDC-6500 computer for the 30-40 m channel at the integration step of 1 cm is about 1 min. The program is used for calculating the channel for the uranium ion beam injection from the collective accelerator into the heavy-ion synchrotron

Preparation of freezing quantum state for quantum coherence

Science.gov (United States)

Yang, Lian-Wu; Man, Zhong-Xiao; Zhang, Ying-Jie; Han, Feng; Du, Shao-jiang; Xia, Yun-Jie

2018-06-01

We provide a method to prepare the freezing quantum state for quantum coherence via unitary operations. The initial product state consists of the control qubit and target qubit; when it satisfies certain conditions, the initial product state converts into the particular Bell diagonal state under the unitary operations, which have the property of freezing of quantum coherence under quantum channels. We calculate the frozen quantum coherence and corresponding quantum correlations, and find that the quantities are determined by the control qubit only when the freezing phenomena occur.

Soft Photons from transport and hydrodynamics at FAIR energies

International Nuclear Information System (INIS)

Grimm, Andreas; Bäuchle, Bjørn

2013-01-01

Direct photon spectra from uranium-uranium collisions at FAIR energies (E lab = 35 AGeV) are calculated within the hadronic Ultra-relativistic Quantum Molecular Dynamics transport model. In this microscopic model, one can optionally include a macroscopic intermediate hydrodynamic phase. The hot and dense stage of the collision is then modeled by a hydro dynamical calculation. Photon emission from transport-hydro hybrid calculations is examined for purely hadronic matter and matter that has a cross-over phase transition and a critical end point to deconfined and chirally restored matter at high temperatures. We find the photon spectra in both scenarios to be dominated by Bremsstrahlung. Comparing flow of photons in both cases suggests a way to distinguish these two scenarios.

Risks of transport of radioactive materials on the road; some exploring calculations performed with the INTERTRAN-model

International Nuclear Information System (INIS)

1987-04-01

Under the auspices of the IAEA a computercode, named INTERTRAN, has been developed in order to calculate the risks of the transport of radioactive materials. This code has to be tested nearer. For the Dutch situation a number of calculations has been performed of more or less realistic cases in which four transport streams have been investigated. Two transport routes are chosen. The risks thus obtained are compared quantitatively with the risks of LPG-transports. 4 refs.; 9 figs

Modeling Quantum Dot Nanoparticle Fate and Transport in Saturated Porous Media under Varying Flow Conditions

Science.gov (United States)

Becker, M. D.; Wang, Y.; Englehart, J.; Pennell, K. D.; Abriola, L. M.

2010-12-01

As manufactured nanomaterials become more prevalent in commercial and industrial applications, the development of mathematical models capable of predicting nanomaterial transport and retention in subsurface systems is crucial to assessing their fate and distribution in the environment. A systematic modeling approach based on a modification of clean-bed filtration theory was undertaken to elucidate mechanisms governing the transport and deposition behavior of quantum dots in saturated quartz sand as a function of grain size and flow velocity. The traditional deposition governing equation, which assumes irreversible attachment by a first-order rate (katt), was modified to include a maximum or limiting retention capacity (Smax) and first-order detachment of particles from the solid phase (kdet). Quantum dot mobility experiments were performed in columns packed with three size fractions of Ottawa sand (d50 = 125, 165, and 335 μm) at two different pore-water velocities (0.8 m/d and 7.6 m/d). The CdSe quantum dots in a CdZnS shell and polyacrylic acid coating were negatively charged (zeta potential measured ca. -35 mV) with a hydrodynamic diameter of approximately 30 nm. Fitted values of katt, Smax, and kdet were obtained for each transport and deposition experiment through the implementation of a nonlinear least-squares routine developed to fit the model to experimental breakthrough and retention data via multivariate optimization. Fitted attachment rates and retention capacities increased exponentially with decreasing grain size at both flow rates, while no discernable trend was apparent for the fitted detachment rates. Maximum retention capacity values were plotted against a normalized mass flux expression, which accounts for flow conditions and grain size. A power function fit to the data yielded a dependence that was consistent with a previous study undertaken with fullerene nanoparticles.

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

International Nuclear Information System (INIS)

Appel, H.

2007-05-01

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

Energy Technology Data Exchange (ETDEWEB)

Appel, H.

2007-05-15

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

Ab Initio Calculations of Transport Properties of Vanadium Oxides

Science.gov (United States)

Lamsal, Chiranjivi; Ravindra, N. M.

2018-04-01

The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn-Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron-phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

Quantum Dot Systems : A versatile platform for quantum simulations

NARCIS (Netherlands)

Barthelemy, P.J.C.; Vandersypen, L.M.K.

2013-01-01

Quantum mechanics often results in extremely complex phenomena, especially when the quantum system under consideration is composed of many interacting particles. The states of these many-body systems live in a space so large that classical numerical calculations cannot compute them. Quantum

Coherent and correlated spin transport in nanoscale superconductors

Energy Technology Data Exchange (ETDEWEB)

Morten, Jan Petter

2008-03-15

Motivated by the desire for better understanding of nano electronic systems, we theoretically study the conductance and noise characteristics of current flow between superconductors, ferromagnets, and normal-metals. Such nano structures can reveal information about superconductor proximity effects, spin-relaxation processes, and spintronic effects with potential applications for different areas of mesoscopic physics. We employ the quasiclassical theory of superconductivity in the Keldysh formalism, and calculate the nonequilibrium transport of spin and charge using various approaches like the circuit theory of quantum transport and full counting statistics. For two of the studied structures, we have been able to compare our theory to experimental data and obtain good agreement. Transport and relaxation of spin polarized current in superconductors is governed by energy-dependent transport coefficients and spin-flip rates which are determined by quantum interference effects. We calculate the resulting temperature-dependent spin flow in ferromagnet-superconductor devices. Experimental data for spin accumulation and spin relaxation in a superconducting nano wire is in agreement with the theory, and allows for a spin-flip spectroscopy that determines the dominant mechanism for spin-flip relaxation in the studied samples. A ferromagnet precessing under resonance conditions can give rise to pure spin current injection into superconductors. We find that the absorbed spin current is measurable as a temperature dependent Gilbert damping, which we calculate and compare to experimental data. Crossed Andreev reflection denotes superconducting pairing of electrons flowing from different normal-metal or ferromagnet terminals into a superconductor. We calculate the nonlocal currents resulting from this process in competition with direct electron transport between the normal-metal terminals. We take dephasing into account, and study the nonlocal current when the types of contact in